Molecule SMILES: CC1CC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.02327, 1.89649, 1.15505
Dipole moment mu (Debye): 4.1996
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1100.1017
Zero-point vibrational energy (Hartree): 0.160261
Internal energy at 0 K (Hartree): -423.06689
Internal energy at 298.15 K (Hartree): -423.058496
Enthalpy at 298.15 K (Hartree): -423.057551
Free energy at 298.15 K (Hartree): -423.100073
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1887.2948133821
Atomization energy at 298.15 K (kcal/mol): -1898.914397535
Atomization enthalpy at 298.15 K (kcal/mol): -1909.582678044
Atomization free energy at 298.15 K (kcal/mol): -1758.6065226801