Molecule SMILES: CCOC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.95425, 0.82005, 0.76063
Dipole moment mu (Debye): 2.8346
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1600.5747
Zero-point vibrational energy (Hartree): 0.15562
Internal energy at 0 K (Hartree): -460.213419
Internal energy at 298.15 K (Hartree): -460.202766
Enthalpy at 298.15 K (Hartree): -460.201822
Free energy at 298.15 K (Hartree): -460.251281
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -1842.5672268801
Atomization energy at 298.15 K (kcal/mol): -1852.768640693
Atomization enthalpy at 298.15 K (kcal/mol): -1863.437548711
Atomization free energy at 298.15 K (kcal/mol): -1716.559027117