Molecule SMILES: OC1C2CC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.80086, 1.58607, 1.53402
Dipole moment mu (Debye): 1.3892
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 999.099
Zero-point vibrational energy (Hartree): 0.186111
Internal energy at 0 K (Hartree): -387.064305
Internal energy at 298.15 K (Hartree): -387.057018
Enthalpy at 298.15 K (Hartree): -387.056074
Free energy at 298.15 K (Hartree): -387.095506
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -2022.005935466
Atomization energy at 298.15 K (kcal/mol): -2036.0979050791
Atomization enthalpy at 298.15 K (kcal/mol): -2047.952805107
Atomization free energy at 298.15 K (kcal/mol): -1878.9589838261