| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCN(CC1)C(=O)CC2CCN(CC2)C(=O)[C@@H]3CCCCN3CC#C |
| Molar mass | 389.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4891 |
| Number of basis functions | 494 |
| Zero Point Vibrational Energy | 0.628966 |
| InChI | InChI=1/C22H37N4O2/c1-3-10-24-11-6-5-7-20(24)22(28)26-12-8-19(9-13-26)18-21(27)25-16-14-23(4-2)15-17-25/h1,19-20,23H,4-18H2,2H3/t20-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1221.28083 |
| Input SMILES | C#CCN1CCCC[C@H]1C(=O)N1CCC(CC1)CC(=O)N1CC[NH+](CC1)CC |
| Number of orbitals | 494 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C22H37N4O2/c1-3-10-24-11-6-5-7-20(24)22(28)26-12-8-19(9-13-26)18-21(27)25-16-14-23(4-2)15-17-25/h1,19-20,23H,4-18H2,2H3/t20-/m0/s1 |
| Total Energy | -1221.25431 |
| Entropy | 2.962368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1221.253366 |
| Standard InChI Key | InChIKey=HQFJBACKRWYAOS-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[NH]1CCN(CC1)C(=O)C[C@@H]2CCN(CC2)C(=O)[C@@H]3CCCCN3CC#C |
| SMILES | C#CCN1CCCC[C@H]1C(=O)N1CC[C@H](CC1)CC(=O)N1CC[NH](CC1)CC |
| Gibbs energy | -1221.341689 |
| Thermal correction to Energy | 0.655486 |
| Thermal correction to Enthalpy | 0.65643 |
| Thermal correction to Gibbs energy | 0.568108 |
