Molecule SMILES: CC1CC11CC2(O)CC12
Rotational constants A, B, C (GHz): 3.60368, 1.05864, 1.04794
Dipole moment mu (Debye): 1.2226
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1272.4713
Zero-point vibrational energy (Hartree): 0.181366
Internal energy at 0 K (Hartree): -387.045095
Internal energy at 298.15 K (Hartree): -387.036179
Enthalpy at 298.15 K (Hartree): -387.035235
Free energy at 298.15 K (Hartree): -387.078193
Heat capacity at 298.15 K (cal/mol K): 35.198
Atomization energy at 0 K (kcal/mol): -2009.9514875761
Atomization energy at 298.15 K (kcal/mol): -2023.0212450281
Atomization enthalpy at 298.15 K (kcal/mol): -2034.876145056
Atomization free energy at 298.15 K (kcal/mol): -1868.0949205091