Molecule SMILES: CCC(=O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.13306, 1.29607, 1.0444
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1253.7129
Zero-point vibrational energy (Hartree): 0.15444
Internal energy at 0 K (Hartree): -460.199348
Internal energy at 298.15 K (Hartree): -460.188867
Enthalpy at 298.15 K (Hartree): -460.187923
Free energy at 298.15 K (Hartree): -460.235022
Heat capacity at 298.15 K (cal/mol K): 37.25
Atomization energy at 0 K (kcal/mol): -1833.7375477411
Atomization energy at 298.15 K (kcal/mol): -1844.046893102
Atomization enthalpy at 298.15 K (kcal/mol): -1854.71580112
Atomization free energy at 298.15 K (kcal/mol): -1706.356358286