Molecule SMILES: c1c(c(c([nH]1)C=O)O)O
Rotational constants A, B, C (GHz): 3.43527, 1.23113, 0.90769
Dipole moment mu (Debye): 4.7276
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1175.8802
Zero-point vibrational energy (Hartree): 0.100638
Internal energy at 0 K (Hartree): -473.86584
Internal energy at 298.15 K (Hartree): -473.857366
Enthalpy at 298.15 K (Hartree): -473.856422
Free energy at 298.15 K (Hartree): -473.899065
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1476.539344653
Atomization energy at 298.15 K (kcal/mol): -1483.6647093481
Atomization enthalpy at 298.15 K (kcal/mol): -1491.368637341
Atomization free energy at 298.15 K (kcal/mol): -1380.740683168