| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2=NN=CC2CC11CCN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.33129 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.23092 |
| InChI | InChI=1/C9H17N3/c1-6-8-7(5-11-12-8)4-9(6)2-3-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.392273 |
| Input SMILES | CC1C2=NN=CC2CC11CCN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-7(5-11-12-8)4-9(6)2-3-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1 |
| Total Energy | -511.382872 |
| Entropy | 1.525306D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.381928 |
| Standard InChI Key | InChIKey=HSKOQQXXUFOWIS-KDXUFGMBSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@H]2C[C@@]13CCN3 |
| SMILES | C[C@H]1[C@H]2NNC[C@H]2C[C@]21CCN2 |
| Gibbs energy | -511.427405 |
| Thermal correction to Energy | 0.24032 |
| Thermal correction to Enthalpy | 0.241265 |
| Thermal correction to Gibbs energy | 0.195788 |
