Molecule SMILES: CC12COC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.0941, 1.88157, 1.58461
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1015.4683
Zero-point vibrational energy (Hartree): 0.18189
Internal energy at 0 K (Hartree): -387.055151
Internal energy at 298.15 K (Hartree): -387.046664
Enthalpy at 298.15 K (Hartree): -387.04572
Free energy at 298.15 K (Hartree): -387.087463
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -2016.2617180801
Atomization energy at 298.15 K (kcal/mol): -2029.600676893
Atomization enthalpy at 298.15 K (kcal/mol): -2041.455576921
Atomization free energy at 298.15 K (kcal/mol): -1873.911928939