Molecule SMILES: CC12COC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.13535, 1.52495, 1.33638
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1067.6054
Zero-point vibrational energy (Hartree): 0.182754
Internal energy at 0 K (Hartree): -387.07756
Internal energy at 298.15 K (Hartree): -387.069399
Enthalpy at 298.15 K (Hartree): -387.068455
Free energy at 298.15 K (Hartree): -387.109465
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -2030.3235672611
Atomization energy at 298.15 K (kcal/mol): -2043.867094008
Atomization enthalpy at 298.15 K (kcal/mol): -2055.721994036
Atomization free energy at 298.15 K (kcal/mol): -1887.718381957