Molecule SMILES: O=C1OC2COC1OC2
Rotational constants A, B, C (GHz): 2.6456, 1.79832, 1.77494
Dipole moment mu (Debye): 4.317
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 856.2978
Zero-point vibrational energy (Hartree): 0.115194
Internal energy at 0 K (Hartree): -494.930667
Internal energy at 298.15 K (Hartree): -494.92413
Enthalpy at 298.15 K (Hartree): -494.923185
Free energy at 298.15 K (Hartree): -494.961666
Heat capacity at 298.15 K (cal/mol K): 25.398
Atomization energy at 0 K (kcal/mol): -1529.1471891771
Atomization energy at 298.15 K (kcal/mol): -1538.376591549
Atomization enthalpy at 298.15 K (kcal/mol): -1546.672888038
Atomization free energy at 298.15 K (kcal/mol): -1425.318295019