Molecule SMILES: COC(CCC=O)C=O
Rotational constants A, B, C (GHz): 2.56636, 0.76346, 0.6179
Dipole moment mu (Debye): 3.3646
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1754.0067
Zero-point vibrational energy (Hartree): 0.154458
Internal energy at 0 K (Hartree): -460.166205
Internal energy at 298.15 K (Hartree): -460.155465
Enthalpy at 298.15 K (Hartree): -460.154521
Free energy at 298.15 K (Hartree): -460.204104
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1812.9400169541
Atomization energy at 298.15 K (kcal/mol): -1823.086837484
Atomization enthalpy at 298.15 K (kcal/mol): -1833.755745502
Atomization free energy at 298.15 K (kcal/mol): -1686.955035024