| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C(=O)N(C(=O)N1)CCCC(=O)Nc2ccc3c(c2)OC4(O3)CCCCC4)C |
| Molar mass | 401.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55577 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.503072 |
| InChI | InChI=1/C21H27N3O5/c1-20(2)18(26)24(19(27)23-20)12-6-7-17(25)22-14-8-9-15-16(13-14)29-21(28-15)10-4-3-5-11-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,25)(H,23,27)/f/h22-23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1348.212976 |
| Input SMILES | O=C(Nc1ccc2c(c1)OC1(O2)CCCCC1)CCCN1C(=O)NC(C1=O)(C)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C21H27N3O5/c1-20(2)18(26)24(19(27)23-20)12-6-7-17(25)22-14-8-9-15-16(13-14)29-21(28-15)10-4-3-5-11-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,25)(H,23,27) |
| Total Energy | -1348.187181 |
| Entropy | 3.005333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1348.186237 |
| Standard InChI Key | InChIKey=NQKCQQQSNWSAHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1(C)NC(=O)N(CCCC(=O)N[C]2[CH][CH][C]3OC4(CCCCC4)O[C]3[CH]2)C1=O |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)OC1(O2)CCCCC1)CCCN1C(=O)NC(C1=O)(C)C |
| Gibbs energy | -1348.275841 |
| Thermal correction to Energy | 0.528867 |
| Thermal correction to Enthalpy | 0.529811 |
| Thermal correction to Gibbs energy | 0.440207 |
