| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN=CN(CC#C)C1=N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.79443 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229168 |
| InChI | InChI=1/C9H21N3/c1-3-6-12-7-11-5-4-8(2)9(12)10/h8-9,11H,3-7,10H2,1-2H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.396267 |
| Input SMILES | CC1CCN=CN(CC#C)C1=N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-6-12-7-11-5-4-8(2)9(12)10/h8-9,11H,3-7,10H2,1-2H3/t8-,9-/m0/s1 |
| Total Energy | -511.385349 |
| Entropy | 1.648197D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.384405 |
| Standard InChI Key | InChIKey=PHECDQGPOGJFNP-IUCAKERBSA-N |
| Final Isomeric SMILES | CCCN1CNCC[C@H](C)[C@H]1N |
| SMILES | CCCN1CNCC[C@@H]([C@H]1N)C |
| Gibbs energy | -511.433546 |
| Thermal correction to Energy | 0.240087 |
| Thermal correction to Enthalpy | 0.241031 |
| Thermal correction to Gibbs energy | 0.19189 |
