Molecule SMILES: OC1CC1C12CC1CC2
Rotational constants A, B, C (GHz): 3.41165, 1.11543, 1.0792
Dipole moment mu (Debye): 1.3647
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1236.3988
Zero-point vibrational energy (Hartree): 0.182837
Internal energy at 0 K (Hartree): -387.039765
Internal energy at 298.15 K (Hartree): -387.031205
Enthalpy at 298.15 K (Hartree): -387.03026
Free energy at 298.15 K (Hartree): -387.073346
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -2006.606864606
Atomization energy at 298.15 K (kcal/mol): -2019.900015262
Atomization enthalpy at 298.15 K (kcal/mol): -2031.754287781
Atomization free energy at 298.15 K (kcal/mol): -1865.0533843861