Molecule SMILES: CC12CC1(O)CC1CC21
Rotational constants A, B, C (GHz): 2.3867, 1.77272, 1.37685
Dipole moment mu (Debye): 1.2841
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1041.7245
Zero-point vibrational energy (Hartree): 0.183
Internal energy at 0 K (Hartree): -387.081609
Internal energy at 298.15 K (Hartree): -387.07324
Enthalpy at 298.15 K (Hartree): -387.072296
Free energy at 298.15 K (Hartree): -387.113745
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -2032.8643512021
Atomization energy at 298.15 K (kcal/mol): -2046.2773560771
Atomization enthalpy at 298.15 K (kcal/mol): -2058.132256105
Atomization free energy at 298.15 K (kcal/mol): -1890.404120477