| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccc(cc1OC)[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N |
| Molar mass | 382.18926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31602 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.480987 |
| InChI | InChI=1/C22H26N2O4/c1-12(2)27-16-7-6-13(8-17(16)26-5)19-14(11-23)21(24)28-18-10-22(3,4)9-15(25)20(18)19/h6-8,12,19H,9-10,24H2,1-5H3/t19-/m0/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1256.083071 |
| Input SMILES | N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)OC)OC(C)C)C(=O)CC(C2)(C)C |
| Number of orbitals | 472 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C22H26N2O4/c1-12(2)27-16-7-6-13(8-17(16)26-5)19-14(11-23)21(24)28-18-10-22(3,4)9-15(25)20(18)19/h6-8,12,19H,9-10,24H2,1-5H3/t19-/m0/s1 |
| Total Energy | -1256.057004 |
| Entropy | 2.836223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1256.05606 |
| Standard InChI Key | InChIKey=FELVPHOFRYUDJX-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@H]2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N |
| SMILES | N#CC1=C(N)OC2=C([C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OC(C)C)C(=O)CC(C2)(C)C |
| Gibbs energy | -1256.140622 |
| Thermal correction to Energy | 0.507053 |
| Thermal correction to Enthalpy | 0.507997 |
| Thermal correction to Gibbs energy | 0.423435 |
