Molecule SMILES: Cc1c([nH]c(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 2.36409, 1.4629, 0.90881
Dipole moment mu (Debye): 5.0695
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1201.3714
Zero-point vibrational energy (Hartree): 0.11319
Internal energy at 0 K (Hartree): -454.033201
Internal energy at 298.15 K (Hartree): -454.024893
Enthalpy at 298.15 K (Hartree): -454.023949
Free energy at 298.15 K (Hartree): -454.066244
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1569.2889399071
Atomization energy at 298.15 K (kcal/mol): -1577.4070238401
Atomization enthalpy at 298.15 K (kcal/mol): -1585.703947838
Atomization free energy at 298.15 K (kcal/mol): -1466.638507651