Molecule SMILES: O=CC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.63176, 1.1148, 1.02447
Dipole moment mu (Debye): 2.9116
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1231.8036
Zero-point vibrational energy (Hartree): 0.185164
Internal energy at 0 K (Hartree): -387.101771
Internal energy at 298.15 K (Hartree): -387.093971
Enthalpy at 298.15 K (Hartree): -387.093027
Free energy at 298.15 K (Hartree): -387.134497
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -2045.51618766
Atomization energy at 298.15 K (kcal/mol): -2059.286245156
Atomization enthalpy at 298.15 K (kcal/mol): -2071.141145184
Atomization free energy at 298.15 K (kcal/mol): -1903.4261872451