| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)C(=O)C/C(=N/O)/N |
| Molar mass | 199.13208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.11117 |
| Number of basis functions | 244 |
| Zero Point Vibrational Energy | 0.290418 |
| InChI | InChI=1/C9H17N3O2/c1-7-3-2-4-12(6-7)9(13)5-8(10)11-14/h7,14H,2-6H2,1H3,(H2,10,11)/t7-/m1/s1/f/h10H2/b11-8- |
| Number of occupied orbitals | 54 |
| Energy at 0K | -663.459928 |
| Input SMILES | O/N=C(/CC(=O)N1CCC[C@H](C1)C)\N |
| Number of orbitals | 244 |
| Number of virtual orbitals | 190 |
| Standard InChI | InChI=1S/C9H17N3O2/c1-7-3-2-4-12(6-7)9(13)5-8(10)11-14/h7,14H,2-6H2,1H3,(H2,10,11)/t7-/m1/s1 |
| Total Energy | -663.446193 |
| Entropy | 1.885796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -663.445249 |
| Standard InChI Key | InChIKey=ZOEBFNBIONHIJS-SSDOTTSWSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCN(C1)C(=O)C/C(N)=N/O |
| SMILES | O/N=C(/C[C]([N]1CCC[C@H](C1)C)=O)\N |
| Gibbs energy | -663.501474 |
| Thermal correction to Energy | 0.304154 |
| Thermal correction to Enthalpy | 0.305098 |
| Thermal correction to Gibbs energy | 0.248873 |
