The nature of [(C7H7N2)(3)(NH4)](2)[ Mo8O26](2)center dot 4H(2)O intermolecular interactions has been analysed through Hirshfeld surfaces and 2D fingerprint plots. So it is explicit that presence of amine groups and water molecules reveals that O center dot center dot center dot H/H center dot center dot center dot O intermolecular interactions are the most abundant contacts in the crystal packing. Semi-empirical calculation has been done to study the theoretical properties of this polyoxometalate compound. In this study, we have investigated several properties such as frontier molecular orbital, molecular electrostatic potential, electron density, thermodynamic properties, dipole moment, QSAR properties and local ionization potential. This work provided helpful information for the study of electronic structure and molecular properties.