Molecule SMILES: CC(O)C(C)(CO)CO
Rotational constants A, B, C (GHz): 1.90019, 1.32053, 1.13258
Dipole moment mu (Debye): 3.4915
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1260.7855
Zero-point vibrational energy (Hartree): 0.202957
Internal energy at 0 K (Hartree): -462.552837
Internal energy at 298.15 K (Hartree): -462.541605
Enthalpy at 298.15 K (Hartree): -462.540661
Free energy at 298.15 K (Hartree): -462.588381
Heat capacity at 298.15 K (cal/mol K): 41.951
Atomization energy at 0 K (kcal/mol): -2054.8698368141
Atomization energy at 298.15 K (kcal/mol): -2068.262133892
Atomization enthalpy at 298.15 K (kcal/mol): -2081.30302593
Atomization free energy at 298.15 K (kcal/mol): -1900.6651476451