Molecule SMILES: c1cc(cnc1)C=O
Rotational constants A, B, C (GHz): 5.36914, 1.59701, 1.23089
Dipole moment mu (Debye): 3.7729
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 902.3443
Zero-point vibrational energy (Hartree): 0.097876
Internal energy at 0 K (Hartree): -361.532018
Internal energy at 298.15 K (Hartree): -361.525797
Enthalpy at 298.15 K (Hartree): -361.524853
Free energy at 298.15 K (Hartree): -361.562566
Heat capacity at 298.15 K (cal/mol K): 22.907
Atomization energy at 0 K (kcal/mol): -1444.262791729
Atomization energy at 298.15 K (kcal/mol): -1451.914008966
Atomization enthalpy at 298.15 K (kcal/mol): -1459.025568463
Atomization free energy at 298.15 K (kcal/mol): -1356.4234544