| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C[C@@H](C[C@@]2(C1)CCC[C@@H](N2O)F)I |
| Molar mass | 313.02982 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 12.59877 |
| Number of basis functions | 184 |
| Zero Point Vibrational Energy | 0.287137 |
| InChI | InChI=1/C10H17FINO/c11-9-4-2-6-10(13(9)14)5-1-3-8(12)7-10/h8-9,14H,1-7H2/t8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -7501.451888 |
| Input SMILES | I[C@H]1CCC[C@]2(C1)CCC[C@@H](N2O)F |
| Number of orbitals | 184 |
| Number of virtual orbitals | 107 |
| Standard InChI | InChI=1S/C10H17FINO/c11-9-4-2-6-10(13(9)14)5-1-3-8(12)7-10/h8-9,14H,1-7H2/t8-,9+,10+/m0/s1 |
| Total Energy | -7501.439222 |
| Entropy | 1.796244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7501.438278 |
| Standard InChI Key | InChIKey=XRAMHYREYUSHRO-IVZWLZJFSA-N |
| Final Isomeric SMILES | ON1[C@@H](F)CCC[C@@]12CCC[C@H](I)C2 |
| SMILES | I[C@H]1CCC[C@]2(C1)CCC[C@@H](N2O)F |
| Gibbs energy | -7501.491833 |
| Thermal correction to Energy | 0.299803 |
| Thermal correction to Enthalpy | 0.300748 |
| Thermal correction to Gibbs energy | 0.247193 |
