Molecule SMILES: CCC(CO)(CO)C=O
Rotational constants A, B, C (GHz): 1.87502, 1.3842, 1.03893
Dipole moment mu (Debye): 2.8001
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1262.9197
Zero-point vibrational energy (Hartree): 0.179922
Internal energy at 0 K (Hartree): -461.362847
Internal energy at 298.15 K (Hartree): -461.352174
Enthalpy at 298.15 K (Hartree): -461.35123
Free energy at 298.15 K (Hartree): -461.398443
Heat capacity at 298.15 K (cal/mol K): 38.581
Atomization energy at 0 K (kcal/mol): -1935.9920218181
Atomization energy at 298.15 K (kcal/mol): -1947.957990939
Atomization enthalpy at 298.15 K (kcal/mol): -1959.812890967
Atomization free energy at 298.15 K (kcal/mol): -1795.190924889