Molecule SMILES: CC(CC=O)(CO)CO
Rotational constants A, B, C (GHz): 2.50542, 1.14796, 0.97185
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1290.9562
Zero-point vibrational energy (Hartree): 0.179786
Internal energy at 0 K (Hartree): -461.36459
Internal energy at 298.15 K (Hartree): -461.353982
Enthalpy at 298.15 K (Hartree): -461.353037
Free energy at 298.15 K (Hartree): -461.399948
Heat capacity at 298.15 K (cal/mol K): 38.55
Atomization energy at 0 K (kcal/mol): -1937.0857700051
Atomization energy at 298.15 K (kcal/mol): -1949.092527211
Atomization enthalpy at 298.15 K (kcal/mol): -1960.94679973
Atomization free energy at 298.15 K (kcal/mol): -1796.1353259341