| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)C(=O)N1CCC2(CC1)C(=O)NC(=O)N2 |
| Molar mass | 267.15829 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.6328 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.36982 |
| InChI | InChI=1/C13H21N3O3/c1-3-9(4-2)10(17)16-7-5-13(6-8-16)11(18)14-12(19)15-13/h9H,3-8H2,1-2H3,(H2,14,15,18,19)/f/h14-15H |
| Number of occupied orbitals | 72 |
| Energy at 0K | -892.16033 |
| Input SMILES | CCC(C(=O)N1CCC2(CC1)NC(=O)NC2=O)CC |
| Number of orbitals | 327 |
| Number of virtual orbitals | 255 |
| Standard InChI | InChI=1S/C13H21N3O3/c1-3-9(4-2)10(17)16-7-5-13(6-8-16)11(18)14-12(19)15-13/h9H,3-8H2,1-2H3,(H2,14,15,18,19) |
| Total Energy | -892.142276 |
| Entropy | 2.244139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -892.141332 |
| Standard InChI Key | InChIKey=YAESAEXHGZPYBL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC(CC)C(=O)N1CCC2(CC1)NC(=O)NC2=O |
| SMILES | CCC(C(=O)N1CCC2(CC1)NC(=O)NC2=O)CC |
| Gibbs energy | -892.208241 |
| Thermal correction to Energy | 0.387874 |
| Thermal correction to Enthalpy | 0.388818 |
| Thermal correction to Gibbs energy | 0.321909 |
