Molecule SMILES: CC12CC1(O)C1OCC21
Rotational constants A, B, C (GHz): 2.34511, 1.82736, 1.40713
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1003.2259
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -422.977241
Internal energy at 298.15 K (Hartree): -422.969157
Enthalpy at 298.15 K (Hartree): -422.968213
Free energy at 298.15 K (Hartree): -423.009458
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1831.0392590411
Atomization energy at 298.15 K (kcal/mol): -1842.853370984
Atomization enthalpy at 298.15 K (kcal/mol): -1853.522279002
Atomization free energy at 298.15 K (kcal/mol): -1701.744794645