Molecule SMILES: OC1C2CC3(CCC13)C2
Rotational constants A, B, C (GHz): 2.68976, 1.69264, 1.3329
Dipole moment mu (Debye): 1.2988
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1037.4455
Zero-point vibrational energy (Hartree): 0.185182
Internal energy at 0 K (Hartree): -387.041548
Internal energy at 298.15 K (Hartree): -387.034248
Enthalpy at 298.15 K (Hartree): -387.033304
Free energy at 298.15 K (Hartree): -387.072712
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -2007.725713153
Atomization energy at 298.15 K (kcal/mol): -2021.8095251491
Atomization enthalpy at 298.15 K (kcal/mol): -2033.664425177
Atomization free energy at 298.15 K (kcal/mol): -1864.6555436801