| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCCCN1c2ccc(cc2N)C(F)(F)F |
| Molar mass | 272.15003 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50162 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.341558 |
| InChI | InChI=1/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -948.10834 |
| Input SMILES | CC[C@@H]1CCCCN1c1ccc(cc1N)C(F)(F)F |
| Number of orbitals | 323 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 |
| Total Energy | -948.092387 |
| Entropy | 2.037330D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -948.091442 |
| Standard InChI Key | InChIKey=XSMQCEWYJRYLGT-LLVKDONJSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCCN1[C]2[CH][CH][C]([CH][C]2N)C(F)(F)F |
| SMILES | CC[C@@H]1CCCC[N@]1[C]1[CH][CH][C]([CH][C]1N)C(F)(F)F |
| Gibbs energy | -948.152185 |
| Thermal correction to Energy | 0.357511 |
| Thermal correction to Enthalpy | 0.358455 |
| Thermal correction to Gibbs energy | 0.297713 |
