| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C)N=C2C3CN3CC=C12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40474 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.230389 |
| InChI | InChI=1/C9H17N3/c1-6-7-3-4-12-5-8(12)9(7)10-11(6)2/h6-10H,3-5H2,1-2H3/t6-,7-,8-,9+,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.389597 |
| Input SMILES | CC1N(C)N=C2C3CN3CC=C12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-7-3-4-12-5-8(12)9(7)10-11(6)2/h6-10H,3-5H2,1-2H3/t6-,7-,8-,9+,12-/m1/s1 |
| Total Energy | -511.379884 |
| Entropy | 1.527486D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.37894 |
| Standard InChI Key | InChIKey=ATVBHFCHKYCGLA-BSPPWYPYSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H]2CCN3C[C@@H]3[C@H]2NN1C |
| SMILES | CN1N[C@H]2[C@@H]([C@H]1C)CC[N@]1[C@@H]2C1 |
| Gibbs energy | -511.424482 |
| Thermal correction to Energy | 0.240101 |
| Thermal correction to Enthalpy | 0.241046 |
| Thermal correction to Gibbs energy | 0.195504 |
