Molecule SMILES: CC1CC11C2CC2C1O
Rotational constants A, B, C (GHz): 2.39707, 1.47125, 1.23776
Dipole moment mu (Debye): 1.5918
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1138.6327
Zero-point vibrational energy (Hartree): 0.181954
Internal energy at 0 K (Hartree): -387.047316
Internal energy at 298.15 K (Hartree): -387.038422
Enthalpy at 298.15 K (Hartree): -387.037478
Free energy at 298.15 K (Hartree): -387.08052
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -2011.3451850651
Atomization energy at 298.15 K (kcal/mol): -2024.4287477151
Atomization enthalpy at 298.15 K (kcal/mol): -2036.283647743
Atomization free energy at 298.15 K (kcal/mol): -1869.5551339521