Molecule SMILES: O=CC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.59277, 1.15577, 1.02218
Dipole moment mu (Debye): 3.4469
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1204.5108
Zero-point vibrational energy (Hartree): 0.159319
Internal energy at 0 K (Hartree): -385.830989
Internal energy at 298.15 K (Hartree): -385.82325
Enthalpy at 298.15 K (Hartree): -385.822306
Free energy at 298.15 K (Hartree): -385.863453
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1875.940665536
Atomization energy at 298.15 K (kcal/mol): -1887.9718955931
Atomization enthalpy at 298.15 K (kcal/mol): -1898.640803611
Atomization free energy at 298.15 K (kcal/mol): -1747.057219535