Molecule SMILES: OC1CC2(O)CC2C=C1
Rotational constants A, B, C (GHz): 2.7406, 1.41195, 1.08947
Dipole moment mu (Debye): 0.3103
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1138.5816
Zero-point vibrational energy (Hartree): 0.159415
Internal energy at 0 K (Hartree): -423.015757
Internal energy at 298.15 K (Hartree): -423.007417
Enthalpy at 298.15 K (Hartree): -423.006473
Free energy at 298.15 K (Hartree): -423.048268
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1855.2083956851
Atomization energy at 298.15 K (kcal/mol): -1866.861865324
Atomization enthalpy at 298.15 K (kcal/mol): -1877.530773342
Atomization free energy at 298.15 K (kcal/mol): -1726.0984189351