Molecule SMILES: CC1C(=O)OCC=C1C
Rotational constants A, B, C (GHz): 2.26742, 1.56748, 1.1116
Dipole moment mu (Debye): 4.3363
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1154.8339
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -423.078806
Internal energy at 298.15 K (Hartree): -423.069747
Enthalpy at 298.15 K (Hartree): -423.068803
Free energy at 298.15 K (Hartree): -423.113029
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1894.772210626
Atomization energy at 298.15 K (kcal/mol): -1905.974501294
Atomization enthalpy at 298.15 K (kcal/mol): -1916.643409312
Atomization free energy at 298.15 K (kcal/mol): -1766.736529284