Molecule SMILES: c1c(c([nH]n1)O)O
Rotational constants A, B, C (GHz): 3.94308, 3.35925, 1.82078
Dipole moment mu (Debye): 2.3214
Isotropic polarizability alpha (Bohr^3): 47.83
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 624.3236
Zero-point vibrational energy (Hartree): 0.079639
Internal energy at 0 K (Hartree): -376.575382
Internal energy at 298.15 K (Hartree): -376.569108
Enthalpy at 298.15 K (Hartree): -376.568164
Free energy at 298.15 K (Hartree): -376.605221
Heat capacity at 298.15 K (cal/mol K): 22.904
Atomization energy at 0 K (kcal/mol): -1090.042118846
Atomization energy at 298.15 K (kcal/mol): -1095.881090091
Atomization enthalpy at 298.15 K (kcal/mol): -1101.807285087
Atomization free energy at 298.15 K (kcal/mol): -1017.006346336