| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccccc1F)C(=O)NC23CC4CC(C2)CC(C4)C3 |
| Molar mass | 316.19509 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.61945 |
| Number of basis functions | 395 |
| Zero Point Vibrational Energy | 0.448909 |
| InChI | InChI=1/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23)/t13-,14+,15-,19-/f/h21H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1016.855721 |
| Input SMILES | O=C(N(Cc1ccccc1F)C)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 395 |
| Number of virtual orbitals | 310 |
| Standard InChI | InChI=1S/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23)/t13-,14+,15-,19- |
| Total Energy | -1016.83743 |
| Entropy | 2.262955D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1016.836486 |
| Standard InChI Key | InChIKey=QTWKKVYRABCCGP-CSVIQDERSA-N |
| Final Isomeric SMILES | CN(C[C]1[CH][CH][CH][CH][C]1F)C(=O)NC23CC4CC(CC(C4)C2)C3 |
| SMILES | O=C(N(C[C]1[CH][CH][CH][CH][C]1F)C)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1016.903956 |
| Thermal correction to Energy | 0.4672 |
| Thermal correction to Enthalpy | 0.468144 |
| Thermal correction to Gibbs energy | 0.400674 |
