| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CN(C1)C1=NC2CC2C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.89103 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254497 |
| InChI | InChI=1/C9H17N3/c1-9(10)4-12(5-9)8-3-6-2-7(6)11-8/h6-8,11H,2-5,10H2,1H3/t6-,7-,8+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.560814 |
| Input SMILES | CC1(N)CN(C1)C1=NC2CC2C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(10)4-12(5-9)8-3-6-2-7(6)11-8/h6-8,11H,2-5,10H2,1H3/t6-,7-,8+/m0/s1 |
| Total Energy | -512.550245 |
| Entropy | 1.613148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.549301 |
| Standard InChI Key | InChIKey=LPKPWQCNCAMMGL-BIIVOSGPSA-N |
| Final Isomeric SMILES | C[C@]1(N)CN(C1)[C@@H]2C[C@@H]3C[C@@H]3N2 |
| SMILES | C[C@]1(N)C[N@](C1)[C@@H]1C[C@H]2[C@@H](N1)C2 |
| Gibbs energy | -512.597397 |
| Thermal correction to Energy | 0.265066 |
| Thermal correction to Enthalpy | 0.26601 |
| Thermal correction to Gibbs energy | 0.217914 |
