| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CO[C@H](C(=O)c1c2c(cc3c1CC4(C3)Cc5cc6c(cc5C4)CCC6)CCC2)O |
| Molar mass | 388.20384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43794 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.520014 |
| InChI | InChI=1/C26H28O3/c1-29-25(28)24(27)23-21-7-3-6-17(21)10-20-13-26(14-22(20)23)11-18-8-15-4-2-5-16(15)9-19(18)12-26/h8-10,25,28H,2-7,11-14H2,1H3/t25-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1224.966754 |
| Input SMILES | CO[C@H](C(=O)c1c2CC3(Cc2cc2c1CCC2)Cc1c(C3)cc2c(c1)CCC2)O |
| Number of orbitals | 491 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C26H28O3/c1-29-25(28)24(27)23-21-7-3-6-17(21)10-20-13-26(14-22(20)23)11-18-8-15-4-2-5-16(15)9-19(18)12-26/h8-10,25,28H,2-7,11-14H2,1H3/t25-/m1/s1 |
| Total Energy | -1224.943115 |
| Entropy | 2.659869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1224.942171 |
| Standard InChI Key | InChIKey=AMXULNXMTQRAEW-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C@@H](O)C(=O)[C]1[C]2CCC[C]2[CH][C]3CC4(C[C]5[CH][C]6CCC[C]6[CH][C]5C4)C[C]13 |
| SMILES | CO[C@H](C(=O)[C]1[C]2[C]([CH][C]3[C]1CCC3)C[C@@]1(C2)C[C]2[C]([CH][C]3[C]([CH]2)CCC3)C1)O |
| Gibbs energy | -1225.021475 |
| Thermal correction to Energy | 0.543652 |
| Thermal correction to Enthalpy | 0.544597 |
| Thermal correction to Gibbs energy | 0.465293 |
