| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](Cc1cc(cc2c1[nH]cc2)F)[NH3+] |
| Molar mass | 193.1141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02297 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.256257 |
| InChI | InChI=1/C11H14FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4H2,1,13H3/t7-/m0/s1 |
| Number of occupied orbitals | 51 |
| Energy at 0K | -632.568681 |
| Input SMILES | Fc1cc(C[C@@H]([NH3+])C)c2c(c1)cc[nH]2 |
| Number of orbitals | 238 |
| Number of virtual orbitals | 187 |
| Standard InChI | InChI=1S/C11H14FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4H2,1,13H3/t7-/m0/s1 |
| Total Energy | -632.556733 |
| Entropy | 1.722556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -632.555788 |
| Standard InChI Key | InChIKey=HRTXWMFIQBZCTB-ZETCQYMHSA-N |
| Final Isomeric SMILES | C[C@H]([NH3])C[C]1[CH][C](F)[CH][C]2C=CN[C]12 |
| SMILES | C[C@@H](C[C]1[CH][C]([CH][C]2[C]1NC=[CH]2)F)[NH3] |
| Gibbs energy | -632.607146 |
| Thermal correction to Energy | 0.268205 |
| Thermal correction to Enthalpy | 0.26915 |
| Thermal correction to Gibbs energy | 0.217792 |
