Molecule SMILES: CC1CC2C(O)C2C=C1
Rotational constants A, B, C (GHz): 2.78593, 1.32222, 1.197
Dipole moment mu (Debye): 1.6103
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1161.1469
Zero-point vibrational energy (Hartree): 0.183961
Internal energy at 0 K (Hartree): -387.089358
Internal energy at 298.15 K (Hartree): -387.080951
Enthalpy at 298.15 K (Hartree): -387.080007
Free energy at 298.15 K (Hartree): -387.122097
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -2037.7269184431
Atomization energy at 298.15 K (kcal/mol): -2051.1160779761
Atomization enthalpy at 298.15 K (kcal/mol): -2062.970978004
Atomization free energy at 298.15 K (kcal/mol): -1895.6450756451