Molecule SMILES: CC12CC(C1)OC21CC1
Rotational constants A, B, C (GHz): 2.44748, 1.87098, 1.42269
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1016.7358
Zero-point vibrational energy (Hartree): 0.183012
Internal energy at 0 K (Hartree): -387.060481
Internal energy at 298.15 K (Hartree): -387.052621
Enthalpy at 298.15 K (Hartree): -387.051677
Free energy at 298.15 K (Hartree): -387.092182
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -2019.60634105
Atomization energy at 298.15 K (kcal/mol): -2033.3387480061
Atomization enthalpy at 298.15 K (kcal/mol): -2045.193648034
Atomization free energy at 298.15 K (kcal/mol): -1876.87314391