| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] |
| Molar mass | 264.07462 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98678 |
| Number of basis functions | 309 |
| Zero Point Vibrational Energy | 0.254479 |
| InChI | InChI=1/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16)/f/h13H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -944.409241 |
| Input SMILES | [O-]C(=O)C1CCN(CC1)C(=O)c1cc([O-])[nH]c(=O)c1 |
| Number of orbitals | 309 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16) |
| Total Energy | -944.393706 |
| Entropy | 2.110213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -944.392762 |
| Standard InChI Key | InChIKey=LVJASCAPOKTZHK-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])C1CCN(CC1)C(=O)[C]2[CH]C(=O)NC(=O)[CH]2 |
| SMILES | O=C([C]1[CH][C](=O)N[C]([CH]1)=O)N1CCC(CC1)[C]([O])[O] |
| Gibbs energy | -944.455678 |
| Thermal correction to Energy | 0.270014 |
| Thermal correction to Enthalpy | 0.270958 |
| Thermal correction to Gibbs energy | 0.208042 |
