Molecule SMILES: C1OC11COC11COC1
Rotational constants A, B, C (GHz): 2.67938, 1.54741, 1.2493
Dipole moment mu (Debye): 2.4876
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1036.047
Zero-point vibrational energy (Hartree): 0.134915
Internal energy at 0 K (Hartree): -458.888792
Internal energy at 298.15 K (Hartree): -458.88095
Enthalpy at 298.15 K (Hartree): -458.880006
Free energy at 298.15 K (Hartree): -458.921695
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1639.2034826511
Atomization energy at 298.15 K (kcal/mol): -1649.391718775
Atomization enthalpy at 298.15 K (kcal/mol): -1658.874634783
Atomization free energy at 298.15 K (kcal/mol): -1523.454427529