| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1CNC(C)=C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82788 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.250864 |
| InChI | InChI=1/C9H19N3/c1-6-4-9(5-10-6)11-12-7(2)8(12)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+,12?/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.551727 |
| Input SMILES | CC1C(C)N1N=C1CNC(C)=C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-4-9(5-10-6)11-12-7(2)8(12)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+,12?/m1/s1 |
| Total Energy | -512.539624 |
| Entropy | 1.748650D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.53868 |
| Standard InChI Key | InChIKey=VWVQDMAYIXDDLY-IDEOUXPPSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](CN1)NN2[C@H](C)[C@@H]2C |
| SMILES | C[C@H]1NC[C@H](C1)NN1[C@H]([C@H]1C)C |
| Gibbs energy | -512.590816 |
| Thermal correction to Energy | 0.262968 |
| Thermal correction to Enthalpy | 0.263912 |
| Thermal correction to Gibbs energy | 0.211776 |
