| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O |
| Molar mass | 396.1975 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39604 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.50282 |
| InChI | InChI=1/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1302.224791 |
| Input SMILES | C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O |
| Number of orbitals | 489 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2 |
| Total Energy | -1302.198656 |
| Entropy | 2.986685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1302.197712 |
| Standard InChI Key | InChIKey=PFCACCXDCDNRSS-UHFFFAOYSA-N |
| Final Isomeric SMILES | OC(CC=C)(CC=C)c1oc(C[NH](C[C]2[CH][CH][CH][CH][C]2F)Cc3occc3)cc1 |
| SMILES | C=CCC(C1=[CH][CH]=C(O1)C[NH](C[C]1[CH][CH][CH][CH][C]1F)CC1=[CH][CH]=CO1)(CC=C)O |
| Gibbs energy | -1302.28676 |
| Thermal correction to Energy | 0.528954 |
| Thermal correction to Enthalpy | 0.529899 |
| Thermal correction to Gibbs energy | 0.440851 |
