1. A computer readable storage medium containing an executable program for controlling a molecular information providing apparatus that is an information processing unit including a database for retrieving a characteristic decided depending on a molecular structure on a basis of said molecular structure, said program being executed by said information processing unit, where the program performs steps comprising: calculating principal axes of inertia from an atomic arrangement notation specifying said molecular structure; registering said principal axes of inertia in a memory; determining how close a principal moment of inertia of said molecular structure is to said principal axes of inertia; reading out data of the principal axes of inertia from said memory; registering in said database an intermediate representation that is a coordinate transformation of atomic coordinates of said molecular structure into a coordinate system in directions of said principal axes of inertia; computing a molecular orbital corresponding to said molecular structure, when an estimated computation time for said computing does not exceed a threshold value; retrieving the molecular structure from said database, employing said intermediate representation, when said estimated computation time exceeds said threshold value; and registering the molecular structure, as retrieved, in the memory.