| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ncc1[N+](=O)[O-])N2CCC(CC2)CC(=O)N |
| Molar mass | 264.12224 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68256 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.308674 |
| InChI | InChI=1/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17)/f/h13H2 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -905.719658 |
| Input SMILES | NC(=O)CC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-] |
| Number of orbitals | 317 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17) |
| Total Energy | -905.703216 |
| Entropy | 2.170585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -905.702272 |
| Standard InChI Key | InChIKey=AOOBBHZJGNIKCA-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)CC1CCN(CC1)[C]2[CH][CH][C]([CH][N]2)N([O])[O] |
| SMILES | NC(=O)C[C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([CH][N]1)[N]([O])[O] |
| Gibbs energy | -905.766988 |
| Thermal correction to Energy | 0.325116 |
| Thermal correction to Enthalpy | 0.32606 |
| Thermal correction to Gibbs energy | 0.261344 |
