The ISO17 data set extends the C7O2H10-17 data set, consisting of 129 isomers with the chemical formula C7O2H10. Each isomer includes 5,000 conformational geometries, energies, and forces, sampled at a resolution of 1 femtosecond in the MD trajectories. These simulations were conducted using the FHI-aims software, employing DFT with the PBE functional and the Tkatchenko-Scheffler (TS) van der Waals correction method.