Molecule SMILES: CC1(O)C=CCC11CC1
Rotational constants A, B, C (GHz): 2.07306, 1.86548, 1.36711
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1063.5238
Zero-point vibrational energy (Hartree): 0.18181
Internal energy at 0 K (Hartree): -387.089069
Internal energy at 298.15 K (Hartree): -387.080212
Enthalpy at 298.15 K (Hartree): -387.079267
Free energy at 298.15 K (Hartree): -387.122057
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -2037.545568342
Atomization energy at 298.15 K (kcal/mol): -2050.652348825
Atomization enthalpy at 298.15 K (kcal/mol): -2062.506621344
Atomization free energy at 298.15 K (kcal/mol): -1895.619975285