| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCC[C@H](C3)C(F)(F)F |
| Molar mass | 333.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.50437 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.405884 |
| InChI | InChI=1/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1/f/h19H |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1191.911927 |
| Input SMILES | O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 |
| Number of orbitals | 389 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1 |
| Total Energy | -1191.892264 |
| Entropy | 2.402147D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1191.891319 |
| Standard InChI Key | InChIKey=NTIMSIZZGCLFCT-LLVKDONJSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@H]1CCCN(C1)CN2C(=O)NC3(CCCCC3)C2=O |
| SMILES | O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 |
| Gibbs energy | -1191.962939 |
| Thermal correction to Energy | 0.425547 |
| Thermal correction to Enthalpy | 0.426492 |
| Thermal correction to Gibbs energy | 0.354872 |
