Molecule SMILES: CC(=O)C(C)(CO)CO
Rotational constants A, B, C (GHz): 1.84297, 1.40366, 1.18879
Dipole moment mu (Debye): 2.7707
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1208.3786
Zero-point vibrational energy (Hartree): 0.178255
Internal energy at 0 K (Hartree): -461.371631
Internal energy at 298.15 K (Hartree): -461.360306
Enthalpy at 298.15 K (Hartree): -461.359362
Free energy at 298.15 K (Hartree): -461.408262
Heat capacity at 298.15 K (cal/mol K): 40.222
Atomization energy at 0 K (kcal/mol): -1941.5040608741
Atomization energy at 298.15 K (kcal/mol): -1953.0608941271
Atomization enthalpy at 298.15 K (kcal/mol): -1964.915794155
Atomization free energy at 298.15 K (kcal/mol): -1801.35243576