| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C(=C)C2CN12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.62055 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231868 |
| InChI | InChI=1/C9H17N3/c1-5-7-3-10-11-9(7)6(2)12-4-8(5)12/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.369854 |
| Input SMILES | CC1C2NN=CC2C(=C)C2CN12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-3-10-11-9(7)6(2)12-4-8(5)12/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,12-/m0/s1 |
| Total Energy | -511.360671 |
| Entropy | 1.489250D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.359727 |
| Standard InChI Key | InChIKey=KUNGGLHLWTYFJC-SOUVDBRUSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2CNN[C@@H]2[C@H](C)N3C[C@H]13 |
| SMILES | C[C@H]1[C@H]2NNC[C@@H]2[C@@H]([C@@H]2[N@]1C2)C |
| Gibbs energy | -511.404129 |
| Thermal correction to Energy | 0.241051 |
| Thermal correction to Enthalpy | 0.241995 |
| Thermal correction to Gibbs energy | 0.197593 |
