Molecule SMILES: CC12CC1C1C(O)CC21
Rotational constants A, B, C (GHz): 3.30661, 1.35811, 1.21098
Dipole moment mu (Debye): 1.2717
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1121.6694
Zero-point vibrational energy (Hartree): 0.182598
Internal energy at 0 K (Hartree): -387.03613
Internal energy at 298.15 K (Hartree): -387.02779
Enthalpy at 298.15 K (Hartree): -387.026846
Free energy at 298.15 K (Hartree): -387.068417
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2004.3258693911
Atomization energy at 298.15 K (kcal/mol): -2017.7570720271
Atomization enthalpy at 298.15 K (kcal/mol): -2029.611972055
Atomization free energy at 298.15 K (kcal/mol): -1861.9603925251