Molecule SMILES: CCOCC1(C)OC1C
Rotational constants A, B, C (GHz): 3.22308, 0.79557, 0.71039
Dipole moment mu (Debye): 2.3509
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1724.0184
Zero-point vibrational energy (Hartree): 0.201996
Internal energy at 0 K (Hartree): -425.411513
Internal energy at 298.15 K (Hartree): -425.400412
Enthalpy at 298.15 K (Hartree): -425.399468
Free energy at 298.15 K (Hartree): -425.448391
Heat capacity at 298.15 K (cal/mol K): 39.407
Atomization energy at 0 K (kcal/mol): -2102.8636076611
Atomization energy at 298.15 K (kcal/mol): -2116.3387359271
Atomization enthalpy at 298.15 K (kcal/mol): -2129.379627965
Atomization free energy at 298.15 K (kcal/mol): -1949.7520391701