Molecule SMILES: CC(=O)C(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.09584, 1.35391, 1.20206
Dipole moment mu (Debye): 3.2046
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1141.1215
Zero-point vibrational energy (Hartree): 0.130558
Internal energy at 0 K (Hartree): -496.114296
Internal energy at 298.15 K (Hartree): -496.103818
Enthalpy at 298.15 K (Hartree): -496.102874
Free energy at 298.15 K (Hartree): -496.150456
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1644.0334194241
Atomization energy at 298.15 K (kcal/mol): -1652.566914315
Atomization enthalpy at 298.15 K (kcal/mol): -1662.049830323
Atomization free energy at 298.15 K (kcal/mol): -1530.072137443