| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=NC=C1C=C |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57753 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227793 |
| InChI | InChI=1/C9H19N3/c1-4-9-5-10-6-11(9)12-7(2)8(12)3/h7-10H,4-6H2,1-3H3/t7-,8+,9-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.381336 |
| Input SMILES | CC1C(C)N1N1C=NC=C1C=C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-4-9-5-10-6-11(9)12-7(2)8(12)3/h7-10H,4-6H2,1-3H3/t7-,8+,9-,12-/m1/s1 |
| Total Energy | -511.370544 |
| Entropy | 1.614489D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.369599 |
| Standard InChI Key | InChIKey=NBQMEMWVXPDKCK-JXVAYASWSA-N |
| Final Isomeric SMILES | CC[C@@H]1CNCN1N2[C@@H](C)[C@H]2C |
| SMILES | CC[C@@H]1CNC[N@@]1[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -511.417735 |
| Thermal correction to Energy | 0.238586 |
| Thermal correction to Enthalpy | 0.23953 |
| Thermal correction to Gibbs energy | 0.191394 |
