Molecule SMILES: C1OC2COC1COC2
Rotational constants A, B, C (GHz): 2.22326, 1.99186, 1.75669
Dipole moment mu (Debye): 0.7046
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 914.2328
Zero-point vibrational energy (Hartree): 0.162496
Internal energy at 0 K (Hartree): -460.150231
Internal energy at 298.15 K (Hartree): -460.14303
Enthalpy at 298.15 K (Hartree): -460.142086
Free energy at 298.15 K (Hartree): -460.181931
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1802.9161881881
Atomization energy at 298.15 K (kcal/mol): -1815.283763069
Atomization enthalpy at 298.15 K (kcal/mol): -1825.952671087
Atomization free energy at 298.15 K (kcal/mol): -1673.041277967