Molecule SMILES: c1c(=O)cc([nH]c1O)O
Rotational constants A, B, C (GHz): 1.95074, 1.83663, 0.94598
Dipole moment mu (Debye): 4.9049
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1132.2174
Zero-point vibrational energy (Hartree): 0.101846
Internal energy at 0 K (Hartree): -473.888432
Internal energy at 298.15 K (Hartree): -473.880708
Enthalpy at 298.15 K (Hartree): -473.879764
Free energy at 298.15 K (Hartree): -473.920404
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1490.7160279811
Atomization energy at 298.15 K (kcal/mol): -1498.312024426
Atomization enthalpy at 298.15 K (kcal/mol): -1506.015952419
Atomization free energy at 298.15 K (kcal/mol): -1394.131097719