| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCC(CC1)N(C)C(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C |
| Molar mass | 397.31787 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.29809 |
| Number of basis functions | 502 |
| Zero Point Vibrational Energy | 0.674128 |
| InChI | InChI=1/C21H41N4O3/c1-6-11-24-12-9-18(10-13-24)23(5)19(26)22-16-17-7-14-25(15-8-17)20(27)28-21(2,3)4/h17-18,24H,6-16H2,1-5H3,(H,22,26)/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1260.689275 |
| Input SMILES | CCC[NH+]1CCC(CC1)N(C(=O)NCC1CCN(CC1)C(=O)OC(C)(C)C)C |
| Number of orbitals | 502 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C21H41N4O3/c1-6-11-24-12-9-18(10-13-24)23(5)19(26)22-16-17-7-14-25(15-8-17)20(27)28-21(2,3)4/h17-18,24H,6-16H2,1-5H3,(H,22,26) |
| Total Energy | -1260.659683 |
| Entropy | 3.203723D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1260.658739 |
| Standard InChI Key | InChIKey=YNKBEVHSLVGQBO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC(CC1)N(C)C(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C |
| SMILES | CCC[NH]1CCC(CC1)N(C(=O)NCC1CCN(CC1)C(=O)OC(C)(C)C)C |
| Gibbs energy | -1260.754258 |
| Thermal correction to Energy | 0.70372 |
| Thermal correction to Enthalpy | 0.704664 |
| Thermal correction to Gibbs energy | 0.609145 |
