| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC(C=C)C1=CN |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28311 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227073 |
| InChI | InChI=1/C9H21N3/c1-3-7-6-11-12-9(4-2)8(7)5-10/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.395003 |
| Input SMILES | CCC1=NN=CC(C=C)C1=CN |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-7-6-11-12-9(4-2)8(7)5-10/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9-/m1/s1 |
| Total Energy | -511.383435 |
| Entropy | 1.687473D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.382491 |
| Standard InChI Key | InChIKey=NULLQVSFKZUJTA-IWSPIJDZSA-N |
| Final Isomeric SMILES | CC[C@@H]1CNN[C@H](CC)[C@@H]1CN |
| SMILES | NC[C@@H]1[C@H](CC)CNN[C@@H]1CC |
| Gibbs energy | -511.432803 |
| Thermal correction to Energy | 0.23864 |
| Thermal correction to Enthalpy | 0.239585 |
| Thermal correction to Gibbs energy | 0.189272 |
