Molecule SMILES: CC12CC(C1)C1OCC21
Rotational constants A, B, C (GHz): 2.78833, 1.77271, 1.40788
Dipole moment mu (Debye): 1.8553
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1004.8422
Zero-point vibrational energy (Hartree): 0.185025
Internal energy at 0 K (Hartree): -387.064898
Internal energy at 298.15 K (Hartree): -387.057642
Enthalpy at 298.15 K (Hartree): -387.056698
Free energy at 298.15 K (Hartree): -387.09605
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -2022.3780483031
Atomization energy at 298.15 K (kcal/mol): -2036.4894706951
Atomization enthalpy at 298.15 K (kcal/mol): -2048.344370723
Atomization free energy at 298.15 K (kcal/mol): -1879.3003487221