| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C=N)C(C=C)C=C1C#N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32639 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.202127 |
| InChI | InChI=1/C9H21N3/c1-3-9-4-8(5-10)7(2)12(9)6-11/h7-9H,3-6,10-11H2,1-2H3/t7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.304688 |
| Input SMILES | CC1N(C=N)C(C=C)C=C1C#N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-9-4-8(5-10)7(2)12(9)6-11/h7-9H,3-6,10-11H2,1-2H3/t7-,8+,9+/m1/s1 |
| Total Energy | -510.293418 |
| Entropy | 1.674090D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.292474 |
| Standard InChI Key | InChIKey=RDPMCAXMQJUJDD-VGMNWLOBSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@@H](CN)[C@@H](C)N1CN |
| SMILES | NC[C@@H]1C[C@@H](N([C@@H]1C)CN)CC |
| Gibbs energy | -510.342387 |
| Thermal correction to Energy | 0.213397 |
| Thermal correction to Enthalpy | 0.214341 |
| Thermal correction to Gibbs energy | 0.164427 |
