Molecule SMILES: c1c(c(c([nH]1)O)O)C=O
Rotational constants A, B, C (GHz): 3.3655, 1.21412, 0.89469
Dipole moment mu (Debye): 5.8409
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1189.942
Zero-point vibrational energy (Hartree): 0.10053
Internal energy at 0 K (Hartree): -473.857738
Internal energy at 298.15 K (Hartree): -473.849378
Enthalpy at 298.15 K (Hartree): -473.848434
Free energy at 298.15 K (Hartree): -473.890528
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1471.4552667351
Atomization energy at 298.15 K (kcal/mol): -1478.652167456
Atomization enthalpy at 298.15 K (kcal/mol): -1486.356095449
Atomization free energy at 298.15 K (kcal/mol): -1375.3836388351