Molecule SMILES: CC1(O)C2CC3CC3C12
Rotational constants A, B, C (GHz): 3.00933, 1.36535, 1.29556
Dipole moment mu (Debye): 1.365
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1097.8039
Zero-point vibrational energy (Hartree): 0.18332
Internal energy at 0 K (Hartree): -387.062262
Internal energy at 298.15 K (Hartree): -387.054048
Enthalpy at 298.15 K (Hartree): -387.053103
Free energy at 298.15 K (Hartree): -387.094353
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -2020.723934579
Atomization energy at 298.15 K (kcal/mol): -2034.2342033491
Atomization enthalpy at 298.15 K (kcal/mol): -2046.088475868
Atomization free energy at 298.15 K (kcal/mol): -1878.235465949