| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[C@@H]1[NH+](C)CCCCBr |
| Molar mass | 262.11704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.13484 |
| Number of basis functions | 275 |
| Zero Point Vibrational Energy | 0.39028 |
| InChI | InChI=1/C12H25BrN/c1-11-7-3-4-8-12(11)14(2)10-6-5-9-13/h11-12,14H,3-10H2,1-2H3/t11-,12-/m0/s1 |
| Number of occupied orbitals | 69 |
| Energy at 0K | -3092.730729 |
| Input SMILES | BrCCCC[NH+]([C@H]1CCCC[C@@H]1C)C |
| Number of orbitals | 275 |
| Number of virtual orbitals | 206 |
| Standard InChI | InChI=1S/C12H25BrN/c1-11-7-3-4-8-12(11)14(2)10-6-5-9-13/h11-12,14H,3-10H2,1-2H3/t11-,12-/m0/s1 |
| Total Energy | -3092.715059 |
| Entropy | 2.092504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3092.714115 |
| Standard InChI Key | InChIKey=HEYYFYSBMMBLIH-RYUDHWBXSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@@H]1[NH](C)CCCCBr |
| SMILES | BrCCCC[NH]([C@H]1CCCC[C@@H]1C)C |
| Gibbs energy | -3092.776503 |
| Thermal correction to Energy | 0.40595 |
| Thermal correction to Enthalpy | 0.406894 |
| Thermal correction to Gibbs energy | 0.344506 |
