| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2=CC2(C)CN12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62515 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.23065 |
| InChI | InChI=1/C9H17N3/c1-6-8-7(4-10-11-8)3-9(2)5-12(6)9/h6-8,10-11H,3-5H2,1-2H3/t6-,7+,8+,9-,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.388251 |
| Input SMILES | CC1C2NN=CC2=CC2(C)CN12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-7(4-10-11-8)3-9(2)5-12(6)9/h6-8,10-11H,3-5H2,1-2H3/t6-,7+,8+,9-,12-/m0/s1 |
| Total Energy | -511.378761 |
| Entropy | 1.504981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.377817 |
| Standard InChI Key | InChIKey=ZDVUZFVYYLGEMP-SRMAAPQWSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@H]2C[C@@]3(C)CN13 |
| SMILES | C[C@H]1[C@H]2NNC[C@H]2C[C@@]2([N@]1C2)C |
| Gibbs energy | -511.422688 |
| Thermal correction to Energy | 0.24014 |
| Thermal correction to Enthalpy | 0.241084 |
| Thermal correction to Gibbs energy | 0.196213 |
