Molecule SMILES: CC1CC(O)C(C)=C1C
Rotational constants A, B, C (GHz): 2.09777, 1.46452, 0.93886
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1334.956
Zero-point vibrational energy (Hartree): 0.204372
Internal energy at 0 K (Hartree): -388.322463
Internal energy at 298.15 K (Hartree): -388.312106
Enthalpy at 298.15 K (Hartree): -388.311161
Free energy at 298.15 K (Hartree): -388.357457
Heat capacity at 298.15 K (cal/mol K): 38.753
Atomization energy at 0 K (kcal/mol): -2183.6597839741
Atomization energy at 298.15 K (kcal/mol): -2197.6024064451
Atomization enthalpy at 298.15 K (kcal/mol): -2210.642670974
Atomization free energy at 298.15 K (kcal/mol): -2029.6220121991