Table 4 The calculated electronic properties of Temozolomide, HCM-Cellulose and Temozolomide/HCM-Cellulose complex at B3LYP/6-31G* level of theory calculated

Dipole moment (Debye)

3.3419

7.7945

6.8985

\(E (\mathrm{kcal}/\mathrm{mol})\)

− 446,271.178

− 1,916,238.079

− 2,362,526.404

E_HOMO (eV)

− 6.862288

− 6.628368

− 6.624288

E_LUMO (eV)

− 2.454256

− 0.501568

− 2.579921

E_g (eV)

4.408032

6.12681

4.044368

E_ad (eV)

–

–

− 0.74324

E_I (eV)

6.862288

6.628368

6.624288

E_A (eV)

2.454256

0.501568

2.579921

\(\chi \)(eV)

4.658272

3.564968

4.602104

\(\eta \)(eV)

2.204016

3.063411

2.022184

\(\mu \)(eV)

− 4.658272

− 3.564968

− 4.602104

ω (eV)

4.922717

2.074328

5.236754

S (eV⁻¹)

6.170554

4.439511

6.725401