Molecule SMILES: CC12OCC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.15744, 1.52325, 1.34129
Dipole moment mu (Debye): 1.5172
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1065.45
Zero-point vibrational energy (Hartree): 0.182797
Internal energy at 0 K (Hartree): -387.074914
Internal energy at 298.15 K (Hartree): -387.06679
Enthalpy at 298.15 K (Hartree): -387.065846
Free energy at 298.15 K (Hartree): -387.106766
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -2028.663178447
Atomization energy at 298.15 K (kcal/mol): -2042.2299230271
Atomization enthalpy at 298.15 K (kcal/mol): -2054.084823055
Atomization free energy at 298.15 K (kcal/mol): -1886.024735166