| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC1CCN(CC1)C(=O)N[C@H](CCO)C(=O)[O-] |
| Molar mass | 273.14505 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.62354 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.366141 |
| InChI | InChI=1/C12H21N2O5/c1-2-19-9-3-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)/t10-/m1/s1/f/h13H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -949.545921 |
| Input SMILES | OCC[C@H](C(=O)[O-])NC(=O)N1CCC(CC1)OCC |
| Number of orbitals | 327 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C12H21N2O5/c1-2-19-9-3-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)/t10-/m1/s1 |
| Total Energy | -949.526683 |
| Entropy | 2.376186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -949.525739 |
| Standard InChI Key | InChIKey=NXZJODJORSZZCA-SNVBAGLBSA-N |
| Final Isomeric SMILES | CCO[C@@H]1CCN(CC1)C(=O)N[C@H](CCO)[C]([O])[O] |
| SMILES | OCC[C@H]([C]([O])[O])[NH][C](=O)N1CC[C@H](CC1)OCC |
| Gibbs energy | -949.596585 |
| Thermal correction to Energy | 0.385378 |
| Thermal correction to Enthalpy | 0.386323 |
| Thermal correction to Gibbs energy | 0.315476 |
