| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C(CC(=O)[O-])CNC(=O)CCC(=O)[O-] |
| Molar mass | 201.06372 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.3528 |
| Number of basis functions | 232 |
| Zero Point Vibrational Energy | 0.206522 |
| InChI | InChI=1/C8H11NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10)/f/h9H |
| Number of occupied orbitals | 54 |
| Energy at 0K | -737.934998 |
| Input SMILES | O=C(CCC(=O)[O-])NCCCC(=O)[O-] |
| Number of orbitals | 232 |
| Number of virtual orbitals | 178 |
| Standard InChI | InChI=1S/C8H11NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10) |
| Total Energy | -737.921019 |
| Entropy | 2.050478D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -737.920075 |
| Standard InChI Key | InChIKey=MDMFOKMHROAEQS-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])CCCNC(=O)CC[C]([O])[O] |
| SMILES | O=C(CC[C]([O])[O])NCCC[C]([O])[O] |
| Gibbs energy | -737.98121 |
| Thermal correction to Energy | 0.220501 |
| Thermal correction to Enthalpy | 0.221445 |
| Thermal correction to Gibbs energy | 0.16031 |
