| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3CC(C3)C(N)C2=NN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.44259 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232447 |
| InChI | InChI=1/C9H17N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.435613 |
| Input SMILES | CC1=C2C3CC(C3)C(N)C2=NN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m0/s1 |
| Total Energy | -511.426001 |
| Entropy | 1.524635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.425057 |
| Standard InChI Key | InChIKey=ZEZBRJKZFVYENI-JITZTYRVSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]2[C@H](N)C3CC(C3)[C@H]12 |
| SMILES | C[C@@H]1NN[C@@H]2[C@@H]1[C@@H]1C[C@@H](C1)[C@H]2N |
| Gibbs energy | -511.470514 |
| Thermal correction to Energy | 0.24206 |
| Thermal correction to Enthalpy | 0.243004 |
| Thermal correction to Gibbs energy | 0.197546 |
