Molecule SMILES: COCCOC1COC1
Rotational constants A, B, C (GHz): 2.76351, 1.01571, 0.78497
Dipole moment mu (Debye): 3.09
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1482.4823
Zero-point vibrational energy (Hartree): 0.18075
Internal energy at 0 K (Hartree): -461.311798
Internal energy at 298.15 K (Hartree): -461.301889
Enthalpy at 298.15 K (Hartree): -461.300945
Free energy at 298.15 K (Hartree): -461.347935
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1903.9583148771
Atomization energy at 298.15 K (kcal/mol): -1916.403700874
Atomization enthalpy at 298.15 K (kcal/mol): -1928.258600902
Atomization free energy at 298.15 K (kcal/mol): -1763.4967003171