| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C2C(C=C)N12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.52504 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231502 |
| InChI | InChI=1/C9H17N3/c1-3-7-9-6-4-10-11-8(6)5(2)12(7)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.371205 |
| Input SMILES | CC1C2NN=CC2C2C(C=C)N12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-3-7-9-6-4-10-11-8(6)5(2)12(7)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,12+/m0/s1 |
| Total Energy | -511.361748 |
| Entropy | 1.513399D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.360804 |
| Standard InChI Key | InChIKey=OVRJEGPGHDAZQJ-FDNSHYBFSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H]2[C@@H]3CNN[C@@H]3[C@H](C)N12 |
| SMILES | CC[C@@H]1[C@H]2[N@@]1[C@H]([C@@H]1[C@H]2CNN1)C |
| Gibbs energy | -511.405926 |
| Thermal correction to Energy | 0.240958 |
| Thermal correction to Enthalpy | 0.241903 |
| Thermal correction to Gibbs energy | 0.196781 |
