Molecule SMILES: c1c(=O)c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 3.22896, 1.35424, 0.95409
Dipole moment mu (Debye): 6.3756
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1125.0789
Zero-point vibrational energy (Hartree): 0.101701
Internal energy at 0 K (Hartree): -473.874851
Internal energy at 298.15 K (Hartree): -473.867009
Enthalpy at 298.15 K (Hartree): -473.866065
Free energy at 298.15 K (Hartree): -473.906877
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1482.1938282521
Atomization energy at 298.15 K (kcal/mol): -1489.715778635
Atomization enthalpy at 298.15 K (kcal/mol): -1497.4197066281
Atomization free energy at 298.15 K (kcal/mol): -1385.642783476