Molecule SMILES: CC1(CO1)C1OCC=C1
Rotational constants A, B, C (GHz): 3.07482, 1.4128, 1.18822
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1104.027
Zero-point vibrational energy (Hartree): 0.158457
Internal energy at 0 K (Hartree): -423.007728
Internal energy at 298.15 K (Hartree): -422.999271
Enthalpy at 298.15 K (Hartree): -422.998327
Free energy at 298.15 K (Hartree): -423.041068
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1850.170125924
Atomization energy at 298.15 K (kcal/mol): -1861.75017701
Atomization enthalpy at 298.15 K (kcal/mol): -1872.419085028
Atomization free energy at 298.15 K (kcal/mol): -1721.580354135