You can not really. It can only be done for Hydrogen. We can use the theory and method of doing it for hydrogen, and make assumptions, estimations, and make approximations for other molecules. Sometimes those approximations are pretty accurate, but as you get more and more complicated they get less and less accurate (and it gets infinitely hard to do it for more and more complicated molecules).
Ultimately it comes through measurements. Once you begin to cover spectroscopy you will find that while it is impossible to accurately account for every aspect of a molecule, it is quite easy to build up a data base of the common energy levels with respect to wavelength and frequency, or visa versa. You can then use those known data to infer the presence of a something like say OH group in a organic compound,etc.
The person who develops a mathematical approach that can do what we can for hydrogen, as well as it does (which, it is not even 100% spot on), but for any molecule, if possible; will simply put, change the entire scientific field like nothing else in modern history.
You also have to be careful by saying energize, energize how? That changes things.
Probably the easiest thing to start with, in this respect, would be to look at Spectral lines, using something like the Rydberg Formula/Equation.