Molecule SMILES: CC1OCOCC11CO1
Rotational constants A, B, C (GHz): 2.3804, 1.74109, 1.14851
Dipole moment mu (Debye): 0.3147
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1084.3067
Zero-point vibrational energy (Hartree): 0.159735
Internal energy at 0 K (Hartree): -460.141329
Internal energy at 298.15 K (Hartree): -460.133275
Enthalpy at 298.15 K (Hartree): -460.132331
Free energy at 298.15 K (Hartree): -460.173694
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1797.3301030701
Atomization energy at 298.15 K (kcal/mol): -1809.162412774
Atomization enthalpy at 298.15 K (kcal/mol): -1819.831320792
Atomization free energy at 298.15 K (kcal/mol): -1667.872486334