Molecule SMILES: OC12CC1CC2C1CC1
Rotational constants A, B, C (GHz): 2.90892, 1.2121, 1.00895
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1260.8498
Zero-point vibrational energy (Hartree): 0.182563
Internal energy at 0 K (Hartree): -387.042671
Internal energy at 298.15 K (Hartree): -387.034083
Enthalpy at 298.15 K (Hartree): -387.033139
Free energy at 298.15 K (Hartree): -387.076055
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -2008.43040576
Atomization energy at 298.15 K (kcal/mol): -2021.705986164
Atomization enthalpy at 298.15 K (kcal/mol): -2033.560886192
Atomization free energy at 298.15 K (kcal/mol): -1866.7533062671