| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CCOC)C(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3)N |
| Molar mass | 504.30602 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.75006 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.71136 |
| InChI | InChI=1/C25H40N6O5/c1-3-4-7-31-21(26)20(22(33)28-24(31)35)30(8-9-36-2)19(32)5-6-27-23(34)29-25-13-16-10-17(14-25)12-18(11-16)15-25/h16-18H,3-15,26H2,1-2H3,(H2,27,29,34)(H,28,33,35)/t16-,17+,18-,25-/f/h27-29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1670.407237 |
| Input SMILES | COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCNC(=O)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C25H40N6O5/c1-3-4-7-31-21(26)20(22(33)28-24(31)35)30(8-9-36-2)19(32)5-6-27-23(34)29-25-13-16-10-17(14-25)12-18(11-16)15-25/h16-18H,3-15,26H2,1-2H3,(H2,27,29,34)(H,28,33,35)/t16-,17+,18-,25- |
| Total Energy | -1670.373726 |
| Entropy | 3.495120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.372782 |
| Standard InChI Key | InChIKey=URKJDOYLKVLTEU-BLEMRMKPSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(CCOC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NC1=O |
| SMILES | COCCN([C]1[C](N)N(C(=O)NC1=O)CCCC)C(=O)CCNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1670.476989 |
| Thermal correction to Energy | 0.74487 |
| Thermal correction to Enthalpy | 0.745815 |
| Thermal correction to Gibbs energy | 0.641607 |
