Molecule SMILES: CC1OC2CC2C=C1C
Rotational constants A, B, C (GHz): 2.70397, 1.50999, 1.06628
Dipole moment mu (Debye): 1.1602
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1189.0404
Zero-point vibrational energy (Hartree): 0.182641
Internal energy at 0 K (Hartree): -387.088249
Internal energy at 298.15 K (Hartree): -387.079653
Enthalpy at 298.15 K (Hartree): -387.078709
Free energy at 298.15 K (Hartree): -387.121118
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -2037.0310109621
Atomization energy at 298.15 K (kcal/mol): -2050.301571294
Atomization enthalpy at 298.15 K (kcal/mol): -2062.156471322
Atomization free energy at 298.15 K (kcal/mol): -1895.030744334