| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N |
| Molar mass | 270.13438 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98351 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.312201 |
| InChI | InChI=1/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -946.974691 |
| Input SMILES | N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C |
| Number of orbitals | 319 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 |
| Total Energy | -946.956461 |
| Entropy | 2.261110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -946.955516 |
| Standard InChI Key | InChIKey=FOAQWOIESKZBLZ-SNVBAGLBSA-N |
| Final Isomeric SMILES | CC(C)C[C@@H](C)N[C]1[CH][CH][C](C#N)[C]([CH]1)C(F)(F)F |
| SMILES | N#C[C]1[CH][CH][C]([CH][C]1C(F)(F)F)N[C@@H](CC(C)C)C |
| Gibbs energy | -947.022931 |
| Thermal correction to Energy | 0.330432 |
| Thermal correction to Enthalpy | 0.331376 |
| Thermal correction to Gibbs energy | 0.263962 |
