Cancer is described like a hocus pocus in our daily life, as growth, duplication and rarely unnatural proliferation of body cells. Free radicals are one of major factors that create cancer by oxidation. Nowadays, herbal materials are considered as one of anticancer drugs. This study is about anticancer properties of Beta carotene in carrot (Umbellifera Family) by Quantum Mechanic and Molecular Mechanic Calculation (QM/MM), NMR, Thermodynamic properties, vibration frequency, charge distribution and temperature effects are studied. It has the most negative Gibbs free energy. We can say that by increasing the molecule dipole moment, the interaction between molecules of solvent and solute will increase. Thus, interaction of solute molecules will decrease, which affects Gibbs free energy and entropy.