Molecule SMILES: CC1OC2CC2C(C)=C1
Rotational constants A, B, C (GHz): 2.36608, 1.57648, 1.04362
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1215.3513
Zero-point vibrational energy (Hartree): 0.182249
Internal energy at 0 K (Hartree): -387.090973
Internal energy at 298.15 K (Hartree): -387.0822
Enthalpy at 298.15 K (Hartree): -387.081256
Free energy at 298.15 K (Hartree): -387.124079
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -2038.7403454781
Atomization energy at 298.15 K (kcal/mol): -2051.899836717
Atomization enthalpy at 298.15 K (kcal/mol): -2063.754736745
Atomization free energy at 298.15 K (kcal/mol): -1896.888798483