| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCCC(=C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C |
| Molar mass | 498.37091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.51388 |
| Number of basis functions | 640 |
| Zero Point Vibrational Energy | 0.828938 |
| InChI | InChI=1/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h20,22,25-28H,1,10-18H2,2-9H3/t20-,22-,25+,26-,27-,28-,30+,31+,32-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1539.501372 |
| Input SMILES | CC(=C)CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C |
| Number of orbitals | 640 |
| Number of virtual orbitals | 503 |
| Standard InChI | InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h20,22,25-28H,1,10-18H2,2-9H3/t20-,22-,25+,26-,27-,28-,30+,31+,32-/m1/s1 |
| Total Energy | -1539.465872 |
| Entropy | 3.504914D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.464928 |
| Standard InChI Key | InChIKey=PCXWAJLLIQPNFG-PKPMYXCDSA-N |
| Final Isomeric SMILES | C[C@H](CCCC(C)=C)[C@H]1CC[C@@]2(C)[C@H]3[C@@H](C(=O)C[C@]12C)[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4CC3=O |
| SMILES | CC(=C)CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C |
| Gibbs energy | -1539.569427 |
| Thermal correction to Energy | 0.864438 |
| Thermal correction to Enthalpy | 0.865382 |
| Thermal correction to Gibbs energy | 0.760883 |
