Molecule SMILES: c1c(c(c([nH]1)O)CO)O
Rotational constants A, B, C (GHz): 2.28074, 1.59375, 0.96819
Dipole moment mu (Debye): 0.4944
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1149.4187
Zero-point vibrational energy (Hartree): 0.124351
Internal energy at 0 K (Hartree): -475.042861
Internal energy at 298.15 K (Hartree): -475.033905
Enthalpy at 298.15 K (Hartree): -475.03296
Free energy at 298.15 K (Hartree): -475.076385
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1587.2789954281
Atomization energy at 298.15 K (kcal/mol): -1595.879006273
Atomization enthalpy at 298.15 K (kcal/mol): -1604.768298767
Atomization free energy at 298.15 K (kcal/mol): -1478.296997362