Molecule SMILES: C1OC11C2COC1OC2
Rotational constants A, B, C (GHz): 2.75743, 1.81115, 1.60583
Dipole moment mu (Debye): 2.6848
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 901.8458
Zero-point vibrational energy (Hartree): 0.137901
Internal energy at 0 K (Hartree): -458.933579
Internal energy at 298.15 K (Hartree): -458.926822
Enthalpy at 298.15 K (Hartree): -458.925878
Free energy at 298.15 K (Hartree): -458.964591
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1667.3077282341
Atomization energy at 298.15 K (kcal/mol): -1678.1768116231
Atomization enthalpy at 298.15 K (kcal/mol): -1687.6597276311
Atomization free energy at 298.15 K (kcal/mol): -1550.372053593