Molecule SMILES: COC(C)CC1CC1C
Rotational constants A, B, C (GHz): 3.07586, 0.79053, 0.69646
Dipole moment mu (Debye): 0.9366
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1768.5086
Zero-point vibrational energy (Hartree): 0.226605
Internal energy at 0 K (Hartree): -389.477344
Internal energy at 298.15 K (Hartree): -389.46615
Enthalpy at 298.15 K (Hartree): -389.465206
Free energy at 298.15 K (Hartree): -389.514443
Heat capacity at 298.15 K (cal/mol K): 40.525
Atomization energy at 0 K (kcal/mol): -2280.5063854891
Atomization energy at 298.15 K (kcal/mol): -2295.7008884151
Atomization enthalpy at 298.15 K (kcal/mol): -2309.927772463
Atomization free energy at 298.15 K (kcal/mol): -2114.4185583871