| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C(=O)[O-])NC(=O)N1CCC(CC1)CC(=O)N |
| Molar mass | 270.14538 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.72503 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.353707 |
| InChI | InChI=1/C12H20N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)/f/h14H,13H2 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -928.611356 |
| Input SMILES | NC(=O)CC1CCN(CC1)C(=O)NC(C(=O)[O-])(C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C12H20N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19) |
| Total Energy | -928.59268 |
| Entropy | 2.309073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -928.591736 |
| Standard InChI Key | InChIKey=ASBGTDPWANZFAF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(NC(=O)N1CCC(CC1)CC(N)=O)[C]([O])[O] |
| SMILES | NC(=O)CC1CCN(CC1)[C]([NH]C([C]([O])[O])(C)C)=O |
| Gibbs energy | -928.660581 |
| Thermal correction to Energy | 0.372383 |
| Thermal correction to Enthalpy | 0.373327 |
| Thermal correction to Gibbs energy | 0.304481 |
