| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CC[C@@H]2[C@@H](C1)N(CCO2)CC(=O)NC(=O)NCC(F)(F)F |
| Molar mass | 323.14568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.31498 |
| Number of basis functions | 370 |
| Zero Point Vibrational Energy | 0.372564 |
| InChI | InChI=1/C13H20F3N3O3/c14-13(15,16)8-17-12(21)18-11(20)7-19-5-6-22-10-4-2-1-3-9(10)19/h9-10H,1-8H2,(H2,17,18,20,21)/t9-,10-/m1/s1/f/h17-18H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1189.85368 |
| Input SMILES | O=C(CN1CCO[C@H]2[C@H]1CCCC2)NC(=O)NCC(F)(F)F |
| Number of orbitals | 370 |
| Number of virtual orbitals | 285 |
| Standard InChI | InChI=1S/C13H20F3N3O3/c14-13(15,16)8-17-12(21)18-11(20)7-19-5-6-22-10-4-2-1-3-9(10)19/h9-10H,1-8H2,(H2,17,18,20,21)/t9-,10-/m1/s1 |
| Total Energy | -1189.833909 |
| Entropy | 2.475499D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1189.832965 |
| Standard InChI Key | InChIKey=KDFVWZXXYSGBDF-NXEZZACHSA-N |
| Final Isomeric SMILES | FC(F)(F)CNC(=O)NC(=O)CN1CCO[C@@H]2CCCC[C@@H]12 |
| SMILES | O=C(CN1CCO[C@H]2[C@H]1CCCC2)NC(=O)NCC(F)(F)F |
| Gibbs energy | -1189.906772 |
| Thermal correction to Energy | 0.392334 |
| Thermal correction to Enthalpy | 0.393278 |
| Thermal correction to Gibbs energy | 0.319471 |
