Molecule SMILES: c1c(c([nH]c1O)CO)O
Rotational constants A, B, C (GHz): 2.31525, 1.31958, 0.8768
Dipole moment mu (Debye): 3.3507
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1261.5996
Zero-point vibrational energy (Hartree): 0.123377
Internal energy at 0 K (Hartree): -475.042058
Internal energy at 298.15 K (Hartree): -475.032602
Enthalpy at 298.15 K (Hartree): -475.031658
Free energy at 298.15 K (Hartree): -475.076545
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -1586.7751057011
Atomization energy at 298.15 K (kcal/mol): -1595.061362046
Atomization enthalpy at 298.15 K (kcal/mol): -1603.951282049
Atomization free energy at 298.15 K (kcal/mol): -1478.3973988021