| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC(=C)CC1=CN |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.15849 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.226977 |
| InChI | InChI=1/C9H21N3/c1-3-9-8(5-10)4-7(2)6-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.392896 |
| Input SMILES | CCC1=NN=CC(=C)CC1=CN |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-9-8(5-10)4-7(2)6-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -511.381459 |
| Entropy | 1.671608D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.380515 |
| Standard InChI Key | InChIKey=MWVPVQIFOFYCKF-YIZRAAEISA-N |
| Final Isomeric SMILES | CC[C@@H]1NNC[C@@H](C)C[C@@H]1CN |
| SMILES | NC[C@H]1C[C@H](C)CNN[C@H]1CC |
| Gibbs energy | -511.430354 |
| Thermal correction to Energy | 0.238414 |
| Thermal correction to Enthalpy | 0.239358 |
| Thermal correction to Gibbs energy | 0.189519 |
