| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2C(CC1N)C2N(C)N=C |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96178 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.278599 |
| InChI | InChI=1/C9H19N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.672416 |
| Input SMILES | CC1C2C(CC1N)C2N(C)N=C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H19N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8+,9-/m1/s1 |
| Total Energy | -513.66089 |
| Entropy | 1.664028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.659946 |
| Standard InChI Key | InChIKey=YPOVMYVSSSAIHC-GOFVFXDOSA-N |
| Final Isomeric SMILES | CNN(C)[C@@H]1[C@@H]2C[C@@H](N)[C@@H](C)[C@H]12 |
| SMILES | CNN([C@@H]1[C@H]2[C@@H]1[C@@H]([C@@H](C2)N)C)C |
| Gibbs energy | -513.709559 |
| Thermal correction to Energy | 0.290125 |
| Thermal correction to Enthalpy | 0.291069 |
| Thermal correction to Gibbs energy | 0.241456 |
