| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)OC)NCc1c(cco1)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C |
| Molar mass | 445.28282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.06871 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.669381 |
| InChI | InChI=1/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20-,22+,25+,26+/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1435.351566 |
| Input SMILES | COC(=O)[C@@H](NCc1occc1CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20-,22+,25+,26+/m0/s1 |
| Total Energy | -1435.320107 |
| Entropy | 3.335167D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1435.319163 |
| Standard InChI Key | InChIKey=DCXYEWBJSCNEGI-PJHOSKPDSA-N |
| Final Isomeric SMILES | COC(=O)[C@H](C)NCc1occc1CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC |
| SMILES | COC(=O)[C@@H](NCC1=[C]([CH]=CO1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC)C |
| Gibbs energy | -1435.418601 |
| Thermal correction to Energy | 0.70084 |
| Thermal correction to Enthalpy | 0.701784 |
| Thermal correction to Gibbs energy | 0.602346 |
