Molecule SMILES: C1C(CO1)C(CO)CO
Rotational constants A, B, C (GHz): 2.85511, 0.95033, 0.76166
Dipole moment mu (Debye): 3.5748
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1489.9634
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -461.324726
Internal energy at 298.15 K (Hartree): -461.314886
Enthalpy at 298.15 K (Hartree): -461.313942
Free energy at 298.15 K (Hartree): -461.360172
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1912.0707512291
Atomization energy at 298.15 K (kcal/mol): -1924.559435347
Atomization enthalpy at 298.15 K (kcal/mol): -1936.414335375
Atomization free energy at 298.15 K (kcal/mol): -1771.17552795