| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C[C@@H](C[C@]2(C1)CCC[C@@H](N2I)Br)O |
| Molar mass | 372.94975 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.29998 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.283706 |
| InChI | InChI=1/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -9962.605334 |
| Input SMILES | O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br |
| Number of orbitals | 198 |
| Number of virtual orbitals | 108 |
| Standard InChI | InChI=1S/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 |
| Total Energy | -9962.591851 |
| Entropy | 1.895187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -9962.590907 |
| Standard InChI Key | InChIKey=IPEHQNCQWCCBSK-AEJSXWLSSA-N |
| Final Isomeric SMILES | O[C@H]1CCC[C@]2(CCC[C@H](Br)N2I)C1 |
| SMILES | O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br |
| Gibbs energy | -9962.647412 |
| Thermal correction to Energy | 0.297189 |
| Thermal correction to Enthalpy | 0.298133 |
| Thermal correction to Gibbs energy | 0.241628 |
