Groups of isomers

Names of molecules

E_HOMO

E_LUMO

∆E (E_H − E_L)

I

Propan-1-ol

−7.495

8.387

15.880

Propan-2-ol

−9.162

8.335

17.497

II

Propanal

−7.177

0.403

7.580

Propanone

−6.876

0.731

7.607

III

Propanoic acid

−7.016

0.416

7.432

Methylethanoate

−6.835

0.320

7.155

Ethylmethanoate

−7.155

5.654

12.809

IV

Propanamide

−6.080

0.980

7.060

N,N-dimethyl formamide

−6.322

0.531

6.853

Propanimino

−8.645

0.761

9.406