The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its singlecrystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO 3 . A molecularlevel insight into the piezoelectric properties of mNA is provided. These results are helpful not only for better understanding mNA, but also for developing new piezoelectric materials.