| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OCC(=O)Nc2c(c(c(n2C3CCCC3)C)C)C#N)[N+](=O)[O-] |
| Molar mass | 396.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.685 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.463325 |
| InChI | InChI=1/C21H24N4O4/c1-13-8-9-18(25(27)28)19(10-13)29-12-20(26)23-21-17(11-22)14(2)15(3)24(21)16-6-4-5-7-16/h8-10,16H,4-7,12H2,1-3H3,(H,23,26)/f/h23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1325.875417 |
| Input SMILES | N#Cc1c(C)c(n(c1NC(=O)COc1cc(C)ccc1[N+](=O)[O-])C1CCCC1)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C21H24N4O4/c1-13-8-9-18(25(27)28)19(10-13)29-12-20(26)23-21-17(11-22)14(2)15(3)24(21)16-6-4-5-7-16/h8-10,16H,4-7,12H2,1-3H3,(H,23,26) |
| Total Energy | -1325.848575 |
| Entropy | 2.993728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1325.847631 |
| Standard InChI Key | InChIKey=UDBIUJFJLDCACK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]([CH]1)OCC(=O)N[C]2[C](C#N)C(=C(C)N2C3CCCC3)C)N([O])[O] |
| SMILES | N#C[C]1[C](=C([N]([C]1NC(=O)CO[C]1[CH][C]([CH][CH][C]1[N]([O])[O])C)C1CCCC1)C)C |
| Gibbs energy | -1325.936889 |
| Thermal correction to Energy | 0.490167 |
| Thermal correction to Enthalpy | 0.491111 |
| Thermal correction to Gibbs energy | 0.401853 |
