Molecule SMILES: C1C2OC3C4OCC12C34
Rotational constants A, B, C (GHz): 2.77378, 2.24829, 1.66351
Dipole moment mu (Debye): 1.9691
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 842.4451
Zero-point vibrational energy (Hartree): 0.138536
Internal energy at 0 K (Hartree): -421.764016
Internal energy at 298.15 K (Hartree): -421.757886
Enthalpy at 298.15 K (Hartree): -421.756942
Free energy at 298.15 K (Hartree): -421.794159
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1697.5812724301
Atomization energy at 298.15 K (kcal/mol): -1708.844431471
Atomization enthalpy at 298.15 K (kcal/mol): -1718.327347479
Atomization free energy at 298.15 K (kcal/mol): -1580.35631614