Molecule SMILES: CC1(O)C=CC2CC1C2
Rotational constants A, B, C (GHz): 2.66663, 1.57449, 1.51509
Dipole moment mu (Debye): 1.1694
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1022.5873
Zero-point vibrational energy (Hartree): 0.183619
Internal energy at 0 K (Hartree): -387.088031
Internal energy at 298.15 K (Hartree): -387.079919
Enthalpy at 298.15 K (Hartree): -387.078975
Free energy at 298.15 K (Hartree): -387.119836
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -2036.8942140001
Atomization energy at 298.15 K (kcal/mol): -2050.468488688
Atomization enthalpy at 298.15 K (kcal/mol): -2062.323388716
Atomization free energy at 298.15 K (kcal/mol): -1894.226277796