Molecule SMILES: Cc1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.59257, 1.81018, 1.21723
Dipole moment mu (Debye): 3.7422
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 928.9915
Zero-point vibrational energy (Hartree): 0.107062
Internal energy at 0 K (Hartree): -415.918064
Internal energy at 298.15 K (Hartree): -415.910047
Enthalpy at 298.15 K (Hartree): -415.909103
Free energy at 298.15 K (Hartree): -415.950091
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1400.8874871221
Atomization energy at 298.15 K (kcal/mol): -1408.298995921
Atomization enthalpy at 298.15 K (kcal/mol): -1416.003551423
Atomization free energy at 298.15 K (kcal/mol): -1306.726624127