| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCC(=O)OC)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C |
| Molar mass | 388.29775 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.91226 |
| Number of basis functions | 500 |
| Zero Point Vibrational Energy | 0.662964 |
| InChI | InChI=1/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-17,19-22H,5-15H2,1-4H3/t16-,17-,19-,20+,21+,22-,24+,25-/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1193.93567 |
| Input SMILES | COC(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C |
| Number of orbitals | 500 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-17,19-22H,5-15H2,1-4H3/t16-,17-,19-,20+,21+,22-,24+,25-/m1/s1 |
| Total Energy | -1193.909376 |
| Entropy | 2.826732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1193.908432 |
| Standard InChI Key | InChIKey=SRLWMUQGWKOYLX-OIYVKSLBSA-N |
| Final Isomeric SMILES | COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C |
| SMILES | COC(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C |
| Gibbs energy | -1193.992711 |
| Thermal correction to Energy | 0.689258 |
| Thermal correction to Enthalpy | 0.690202 |
| Thermal correction to Gibbs energy | 0.605922 |
