Molecule SMILES: CC12CC3CC1OCC23
Rotational constants A, B, C (GHz): 2.29612, 2.15571, 1.65271
Dipole moment mu (Debye): 1.5245
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 944.2709
Zero-point vibrational energy (Hartree): 0.185845
Internal energy at 0 K (Hartree): -387.091146
Internal energy at 298.15 K (Hartree): -387.084061
Enthalpy at 298.15 K (Hartree): -387.083117
Free energy at 298.15 K (Hartree): -387.122059
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -2038.848904535
Atomization energy at 298.15 K (kcal/mol): -2053.0676309661
Atomization enthalpy at 298.15 K (kcal/mol): -2064.922530994
Atomization free energy at 298.15 K (kcal/mol): -1895.6212303031