| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1cnc(s1)N2CCN(CC2)CC(F)(F)F)O |
| Molar mass | 295.09662 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.13128 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.300334 |
| InChI | InChI=1/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1359.586362 |
| Input SMILES | C[C@H](c1cnc(s1)N1CCN(CC1)CC(F)(F)F)O |
| Number of orbitals | 321 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 |
| Total Energy | -1359.568863 |
| Entropy | 2.229784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1359.567919 |
| Standard InChI Key | InChIKey=UNKYZHFPMRWICE-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@@H](O)c1sc(nc1)N2CCN(CC2)CC(F)(F)F |
| SMILES | C[C@H](C1=[CH][N]=C(S1)N1CCN(CC1)CC(F)(F)F)O |
| Gibbs energy | -1359.6344 |
| Thermal correction to Energy | 0.317833 |
| Thermal correction to Enthalpy | 0.318777 |
| Thermal correction to Gibbs energy | 0.252297 |
