Molecule SMILES: CC1CC11OCC2OC12
Rotational constants A, B, C (GHz): 3.28253, 1.3148, 1.22844
Dipole moment mu (Debye): 2.003
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1109.0161
Zero-point vibrational energy (Hartree): 0.158886
Internal energy at 0 K (Hartree): -422.994875
Internal energy at 298.15 K (Hartree): -422.986806
Enthalpy at 298.15 K (Hartree): -422.985862
Free energy at 298.15 K (Hartree): -423.027425
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1842.104752747
Atomization energy at 298.15 K (kcal/mol): -1853.928277325
Atomization enthalpy at 298.15 K (kcal/mol): -1864.597185343
Atomization free energy at 298.15 K (kcal/mol): -1713.019248848