Molecule SMILES: Cc1c([nH]c(=O)n1C)O
Rotational constants A, B, C (GHz): 2.39308, 1.62386, 0.98214
Dipole moment mu (Debye): 3.5827
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1161.8257
Zero-point vibrational energy (Hartree): 0.135024
Internal energy at 0 K (Hartree): -455.204917
Internal energy at 298.15 K (Hartree): -455.195365
Enthalpy at 298.15 K (Hartree): -455.194421
Free energy at 298.15 K (Hartree): -455.238977
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1676.699655437
Atomization energy at 298.15 K (kcal/mol): -1685.814223662
Atomization enthalpy at 298.15 K (kcal/mol): -1695.29713967
Atomization free energy at 298.15 K (kcal/mol): -1561.316438062