Molecule SMILES: CCC(O)(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.83596, 1.37736, 1.13786
Dipole moment mu (Debye): 2.6764
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1247.0845
Zero-point vibrational energy (Hartree): 0.178325
Internal energy at 0 K (Hartree): -461.382959
Internal energy at 298.15 K (Hartree): -461.371831
Enthalpy at 298.15 K (Hartree): -461.370887
Free energy at 298.15 K (Hartree): -461.419181
Heat capacity at 298.15 K (cal/mol K): 40.013
Atomization energy at 0 K (kcal/mol): -1948.6124828261
Atomization energy at 298.15 K (kcal/mol): -1960.292935352
Atomization enthalpy at 298.15 K (kcal/mol): -1972.14783538
Atomization free energy at 298.15 K (kcal/mol): -1808.2042065311