Molecule SMILES: OC1CC11OCC2OC12
Rotational constants A, B, C (GHz): 3.31488, 1.35233, 1.25478
Dipole moment mu (Debye): 3.1656
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1044.2251
Zero-point vibrational energy (Hartree): 0.135347
Internal energy at 0 K (Hartree): -458.915616
Internal energy at 298.15 K (Hartree): -458.907886
Enthalpy at 298.15 K (Hartree): -458.906941
Free energy at 298.15 K (Hartree): -458.947832
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1656.0357840671
Atomization energy at 298.15 K (kcal/mol): -1666.2943011991
Atomization enthalpy at 298.15 K (kcal/mol): -1675.7765896981
Atomization free energy at 298.15 K (kcal/mol): -1539.855630262