| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2C3CCNC2C3C1N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.74764 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.283309 |
| InChI | InChI=1/C9H17N3/c1-9(11)6-4-2-3-12-7(6)5(4)8(9)10/h4-8,12H,2-3,10-11H2,1H3/t4-,5-,6+,7+,8-,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.703597 |
| Input SMILES | CC1(N)C2C3CCNC2C3C1N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(11)6-4-2-3-12-7(6)5(4)8(9)10/h4-8,12H,2-3,10-11H2,1H3/t4-,5-,6+,7+,8-,9-/m1/s1 |
| Total Energy | -513.693535 |
| Entropy | 1.522422D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.692591 |
| Standard InChI Key | InChIKey=IHSGPIYOCBDIGQ-NTXXKDEISA-N |
| Final Isomeric SMILES | C[C@]1(N)[C@H](N)[C@@H]2[C@H]3CCN[C@@H]2[C@@H]13 |
| SMILES | N[C@@H]1[C@@H]2[C@@H]3[C@H]([C@@]1(C)N)[C@H]2NCC3 |
| Gibbs energy | -513.737982 |
| Thermal correction to Energy | 0.29337 |
| Thermal correction to Enthalpy | 0.294314 |
| Thermal correction to Gibbs energy | 0.248923 |
