Molecule SMILES: CC1(O)C2C=CCC12C
Rotational constants A, B, C (GHz): 2.32733, 1.67769, 1.32387
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1079.0104
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -387.092991
Internal energy at 298.15 K (Hartree): -387.083966
Enthalpy at 298.15 K (Hartree): -387.083021
Free energy at 298.15 K (Hartree): -387.125657
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -2040.00665864
Atomization energy at 298.15 K (kcal/mol): -2053.008017611
Atomization enthalpy at 298.15 K (kcal/mol): -2064.86229013
Atomization free energy at 298.15 K (kcal/mol): -1897.879007685