Molecule SMILES: O=CC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.34164, 1.05052, 0.95293
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1239.5829
Zero-point vibrational energy (Hartree): 0.134239
Internal energy at 0 K (Hartree): -421.819168
Internal energy at 298.15 K (Hartree): -421.811023
Enthalpy at 298.15 K (Hartree): -421.810079
Free energy at 298.15 K (Hartree): -421.852582
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1732.189648798
Atomization energy at 298.15 K (kcal/mol): -1742.188377204
Atomization enthalpy at 298.15 K (kcal/mol): -1751.671293212
Atomization free energy at 298.15 K (kcal/mol): -1617.017274447