| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CC[C@@H]([C@H](CC1)[NH+](CCO)C2CCCCC2)C[NH3+] |
| Molar mass | 270.26711 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.63634 |
| Number of basis functions | 353 |
| Zero Point Vibrational Energy | 0.544012 |
| InChI | InChI=1/C16H34N2O/c17-13-14-7-3-1-6-10-16(14)18(11-12-19)15-8-4-2-5-9-15/h14-16,18-19H,1-13H2,17H3/t14-,16+/m1/s1 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -808.372638 |
| Input SMILES | OCC[NH+]([C@H]1CCCCC[C@@H]1C[NH3+])C1CCCCC1 |
| Number of orbitals | 353 |
| Number of virtual orbitals | 278 |
| Standard InChI | InChI=1S/C16H34N2O/c17-13-14-7-3-1-6-10-16(14)18(11-12-19)15-8-4-2-5-9-15/h14-16,18-19H,1-13H2,17H3/t14-,16+/m1/s1 |
| Total Energy | -808.353513 |
| Entropy | 2.250981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -808.352569 |
| Standard InChI Key | InChIKey=IFFHFORDOGJARS-ZBFHGGJFSA-N |
| Final Isomeric SMILES | [NH3]C[C@H]1CCCCC[C@@H]1[NH](CCO)C2CCCCC2 |
| SMILES | OCC[NH]([C@H]1CCCCC[C@@H]1C[NH3])C1CCCCC1 |
| Gibbs energy | -808.419682 |
| Thermal correction to Energy | 0.563138 |
| Thermal correction to Enthalpy | 0.564082 |
| Thermal correction to Gibbs energy | 0.496968 |
