To discover the chemical descriptors for rapid evaluation of the transformations, we study the relationship between a list of electronic properties as follows Mulliken charges of each atom in the C=N=N fragment (labeled as C=N1=N2) as the main moiety of diazo compounds, the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) energy levels accompanied by HOMO-LUMO energy (∆E) gaps with the target value, i.e. activation energy barrier. Hereafter, the Mulliken charges of C, N1, and N2 atoms are denoted by q C , q N1 , and q N2 , respectively.