Molecule SMILES: CC1OC2COC1OC2
Rotational constants A, B, C (GHz): 2.5759, 1.71963, 1.69377
Dipole moment mu (Debye): 1.0248
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 944.007
Zero-point vibrational energy (Hartree): 0.161406
Internal energy at 0 K (Hartree): -460.167377
Internal energy at 298.15 K (Hartree): -460.159904
Enthalpy at 298.15 K (Hartree): -460.15896
Free energy at 298.15 K (Hartree): -460.199206
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1813.6754575021
Atomization energy at 298.15 K (kcal/mol): -1825.872349935
Atomization enthalpy at 298.15 K (kcal/mol): -1836.541257953
Atomization free energy at 298.15 K (kcal/mol): -1683.8814959421