| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1C=C(C)C=N1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65807 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.225694 |
| InChI | InChI=1/C9H19N3/c1-6-4-9(10-5-6)11-12-7(2)8(12)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+,12?/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.397708 |
| Input SMILES | CC1C(C)N1N=C1C=C(C)C=N1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-4-9(10-5-6)11-12-7(2)8(12)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+,12?/m1/s1 |
| Total Energy | -511.386184 |
| Entropy | 1.685460D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.38524 |
| Standard InChI Key | InChIKey=FPSURLIOZJPMSH-IDEOUXPPSA-N |
| Final Isomeric SMILES | C[C@H]1CN[C@H](C1)NN2[C@H](C)[C@@H]2C |
| SMILES | C[C@H]1CN[C@H](C1)NN1[C@H]([C@H]1C)C |
| Gibbs energy | -511.435492 |
| Thermal correction to Energy | 0.237218 |
| Thermal correction to Enthalpy | 0.238162 |
| Thermal correction to Gibbs energy | 0.18791 |
