Molecule SMILES: C1CC11OCC2OCC12
Rotational constants A, B, C (GHz): 3.1967, 1.54022, 1.27176
Dipole moment mu (Debye): 2.1147
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1034.0123
Zero-point vibrational energy (Hartree): 0.160629
Internal energy at 0 K (Hartree): -422.995192
Internal energy at 298.15 K (Hartree): -422.987822
Enthalpy at 298.15 K (Hartree): -422.986878
Free energy at 298.15 K (Hartree): -423.026998
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1842.3036731
Atomization energy at 298.15 K (kcal/mol): -1854.565826469
Atomization enthalpy at 298.15 K (kcal/mol): -1865.234734487
Atomization free energy at 298.15 K (kcal/mol): -1712.751302505