Molecule SMILES: CCOC1COCOC1
Rotational constants A, B, C (GHz): 4.21858, 0.84616, 0.7452
Dipole moment mu (Debye): 1.5983
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1563.0513
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -461.354202
Internal energy at 298.15 K (Hartree): -461.344985
Enthalpy at 298.15 K (Hartree): -461.344041
Free energy at 298.15 K (Hartree): -461.389259
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1930.5672065131
Atomization energy at 298.15 K (kcal/mol): -1943.4468287381
Atomization enthalpy at 298.15 K (kcal/mol): -1955.3017287661
Atomization free energy at 298.15 K (kcal/mol): -1789.427882233