Molecule SMILES: CC1OC11CC2OC12
Rotational constants A, B, C (GHz): 4.58442, 1.52727, 1.49938
Dipole moment mu (Debye): 0.6128
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 902.3728
Zero-point vibrational energy (Hartree): 0.128972
Internal energy at 0 K (Hartree): -383.677388
Internal energy at 298.15 K (Hartree): -383.670195
Enthalpy at 298.15 K (Hartree): -383.669251
Free energy at 298.15 K (Hartree): -383.708722
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1547.0694737261
Atomization energy at 298.15 K (kcal/mol): -1556.776410447
Atomization enthalpy at 298.15 K (kcal/mol): -1565.666957959
Atomization free energy at 298.15 K (kcal/mol): -1439.71899906