Molecule SMILES: COC12CC(C1)C=C2C
Rotational constants A, B, C (GHz): 2.35091, 1.71586, 1.1888
Dipole moment mu (Debye): 0.8636
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1125.8943
Zero-point vibrational energy (Hartree): 0.182128
Internal energy at 0 K (Hartree): -387.057196
Internal energy at 298.15 K (Hartree): -387.048442
Enthalpy at 298.15 K (Hartree): -387.047498
Free energy at 298.15 K (Hartree): -387.090422
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -2017.544973985
Atomization energy at 298.15 K (kcal/mol): -2030.7163878951
Atomization enthalpy at 298.15 K (kcal/mol): -2042.571287923
Atomization free energy at 298.15 K (kcal/mol): -1875.7687280701