Molecule SMILES: Cc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 6.87267, 2.12729, 1.64107
Dipole moment mu (Debye): 3.995
Isotropic polarizability alpha (Bohr^3): 56.15
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 721.2931
Zero-point vibrational energy (Hartree): 0.103178
Internal energy at 0 K (Hartree): -340.702898
Internal energy at 298.15 K (Hartree): -340.696288
Enthalpy at 298.15 K (Hartree): -340.695344
Free energy at 298.15 K (Hartree): -340.73311
Heat capacity at 298.15 K (cal/mol K): 24.236
Atomization energy at 0 K (kcal/mol): -1306.392789339
Atomization energy at 298.15 K (kcal/mol): -1313.798650557
Atomization enthalpy at 298.15 K (kcal/mol): -1320.910837563
Atomization free energy at 298.15 K (kcal/mol): -1220.476139586