Molecule SMILES: Cc1c(cc([nH]1)O)C=O
Rotational constants A, B, C (GHz): 2.45175, 1.33276, 0.86808
Dipole moment mu (Debye): 4.7004
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1262.8638
Zero-point vibrational energy (Hartree): 0.123798
Internal energy at 0 K (Hartree): -437.943559
Internal energy at 298.15 K (Hartree): -437.934717
Enthalpy at 298.15 K (Hartree): -437.933773
Free energy at 298.15 K (Hartree): -437.977198
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1661.6419494731
Atomization energy at 298.15 K (kcal/mol): -1670.314123853
Atomization enthalpy at 298.15 K (kcal/mol): -1679.204043856
Atomization free energy at 298.15 K (kcal/mol): -1552.988138614