You could compare some results with experimental data to check how inaccurate this software is.
Just the heat of formation for instance. I abandoned completely software computations for that as they are unusable. You can compare with data from Nist, or also from the CRC hdbk of chem and phys. Even if you correct the computer heat of formation by the heat capacity and if needed the heats of vaporisation and fusion, the error in unacceptable.
Or worse, the melting point, if this software dares a prediction. The discrepancy can be ludicrous.
Maybe this is not the suggestion you expected, but such comparisons would give you a healthy opinion about software reliability.