| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O |
| Molar mass | 264.13998 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.454 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.34785 |
| InChI | InChI=1/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -882.085657 |
| Input SMILES | OCC#Cc1cc(F)ccc1C[NH+]1CCC(CC1)O |
| Number of orbitals | 323 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 |
| Total Energy | -882.068617 |
| Entropy | 2.147409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -882.067673 |
| Standard InChI Key | InChIKey=XJQRTEQYDCRZEU-UHFFFAOYSA-N |
| Final Isomeric SMILES | OCC#C[C]1[CH][C](F)[CH][CH][C]1C[NH]2CCC(O)CC2 |
| SMILES | OCC#C[C]1[CH][C]([CH][CH][C]1C[NH]1CC[C@H](CC1)O)F |
| Gibbs energy | -882.131698 |
| Thermal correction to Energy | 0.36489 |
| Thermal correction to Enthalpy | 0.365834 |
| Thermal correction to Gibbs energy | 0.301809 |
