Molecule SMILES: O=CC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.48126, 1.3823, 1.18752
Dipole moment mu (Debye): 2.7572
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1076.941
Zero-point vibrational energy (Hartree): 0.160494
Internal energy at 0 K (Hartree): -385.898049
Internal energy at 298.15 K (Hartree): -385.890459
Enthalpy at 298.15 K (Hartree): -385.889515
Free energy at 298.15 K (Hartree): -385.930219
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1918.0214190761
Atomization energy at 298.15 K (kcal/mol): -1930.1461479741
Atomization enthalpy at 298.15 K (kcal/mol): -1940.815055992
Atomization free energy at 298.15 K (kcal/mol): -1788.953485429