| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)CC(C)C)C)CC(=O)Nc2ccc3c(c2)OC4(O3)CCCC4 |
| Molar mass | 383.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52393 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.520391 |
| InChI | InChI=1/C22H29N3O3/c1-14(2)13-25-16(4)18(15(3)24-25)12-21(26)23-17-7-8-19-20(11-17)28-22(27-19)9-5-6-10-22/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,23,26)/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1237.414264 |
| Input SMILES | O=C(Cc1c(C)nn(c1C)CC(C)C)Nc1ccc2c(c1)OC1(O2)CCCC1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C22H29N3O3/c1-14(2)13-25-16(4)18(15(3)24-25)12-21(26)23-17-7-8-19-20(11-17)28-22(27-19)9-5-6-10-22/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,23,26) |
| Total Energy | -1237.38805 |
| Entropy | 3.028409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1237.387106 |
| Standard InChI Key | InChIKey=DIDMVPQZAXGWIJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N(CC(C)C)[C](C)[C]1CC(=O)N[C]2[CH][CH][C]3OC4(CCCC4)O[C]3[CH]2 |
| SMILES | CC(C[N]1[N][C]([C]([C]1C)CC(=O)N[C]1[CH][CH][C]2[C]([CH]1)OC1(O2)CCCC1)C)C |
| Gibbs energy | -1237.477398 |
| Thermal correction to Energy | 0.546605 |
| Thermal correction to Enthalpy | 0.547549 |
| Thermal correction to Gibbs energy | 0.457256 |
