Parameters Gas CCl4 Nitromethene DMSO EHOMO (eV) -6.63169 -5.25427 -6.824886218 -6.82679 ELUMO (eV) -0.39865 -0.4928 -0.572527435 -0.57443 ΔEHOMO-LUMO gap (eV) -6.23304 -4.76147 -6.252358783 -6.25236 Electronegativity (χ) 3.5151 2.380736 3.126179391 3.126179 Chemical hardness (η) -3.11652 -2.38074 -3.126179391 -3.12618 Global softness (σ) -0.32087 -0.42004 -0.319879276 -0.31988 Electrophilicity index (ω) -1.98346 -1.19037 -1.563089696 -1.56309 Dipole moment (μ) 15.44518 17.7527 21.17546183 20.47384

Table 7: HOMO, LUMO, Kubo gap, global electronegativity, global hardness and softness, global electrophilicity index of propylbenzene.