| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCc2nnc(n2CC1)CCNC(=O)N3CCN(CC3)C(=O)[C@H]4CCCO4 |
| Molar mass | 390.23794 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95606 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.542742 |
| InChI | InChI=1/C19H30N6O3/c26-18(15-5-4-14-28-15)23-10-12-24(13-11-23)19(27)20-8-7-17-22-21-16-6-2-1-3-9-25(16)17/h15H,1-14H2,(H,20,27)/t15-/m1/s1/f/h20H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1287.722421 |
| Input SMILES | O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCc1nnc2n1CCCCC2 |
| Number of orbitals | 480 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C19H30N6O3/c26-18(15-5-4-14-28-15)23-10-12-24(13-11-23)19(27)20-8-7-17-22-21-16-6-2-1-3-9-25(16)17/h15H,1-14H2,(H,20,27)/t15-/m1/s1 |
| Total Energy | -1287.697742 |
| Entropy | 2.844608D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1287.696798 |
| Standard InChI Key | InChIKey=AMGSQMZERLYZGT-OAHLLOKOSA-N |
| Final Isomeric SMILES | O=C(NCCc1nnc2CCCCCn12)N3CCN(CC3)C(=O)[C@H]4CCCO4 |
| SMILES | O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCC1=[N][N]=C2N1CCCCC2 |
| Gibbs energy | -1287.78161 |
| Thermal correction to Energy | 0.567421 |
| Thermal correction to Enthalpy | 0.568365 |
| Thermal correction to Gibbs energy | 0.483553 |
