Molecule SMILES: Cc1c(c[nH]c1C=O)O
Rotational constants A, B, C (GHz): 3.23532, 1.23283, 0.89767
Dipole moment mu (Debye): 2.6746
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1223.4709
Zero-point vibrational energy (Hartree): 0.123806
Internal energy at 0 K (Hartree): -437.942994
Internal energy at 298.15 K (Hartree): -437.934034
Enthalpy at 298.15 K (Hartree): -437.933089
Free energy at 298.15 K (Hartree): -437.977177
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1661.287406888
Atomization energy at 298.15 K (kcal/mol): -1669.8855352061
Atomization enthalpy at 298.15 K (kcal/mol): -1678.7748277
Atomization free energy at 298.15 K (kcal/mol): -1552.974960925