Molecule SMILES: OC1CC1C1CC=CC1
Rotational constants A, B, C (GHz): 3.56141, 1.03065, 0.88068
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1361.1336
Zero-point vibrational energy (Hartree): 0.183218
Internal energy at 0 K (Hartree): -387.082093
Internal energy at 298.15 K (Hartree): -387.073384
Enthalpy at 298.15 K (Hartree): -387.07244
Free energy at 298.15 K (Hartree): -387.116023
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -2033.168065558
Atomization energy at 298.15 K (kcal/mol): -2046.3677173731
Atomization enthalpy at 298.15 K (kcal/mol): -2058.222617401
Atomization free energy at 298.15 K (kcal/mol): -1891.833585979