| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN(C)C(CC)(C1)C#N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.80286 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.250518 |
| InChI | InChI=1/C9H21N3/c1-4-8-6-9(5-2,7-10)12(3)11-8/h8,11H,4-7,10H2,1-3H3/t8-,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.601298 |
| Input SMILES | CCC1=NN(C)C(CC)(C1)C#N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-6-9(5-2,7-10)12(3)11-8/h8,11H,4-7,10H2,1-3H3/t8-,9+/m1/s1 |
| Total Energy | -512.588846 |
| Entropy | 1.742110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.587902 |
| Standard InChI Key | InChIKey=XDAWPRCXKNECLV-BDAKNGLRSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@](CC)(CN)N(C)N1 |
| SMILES | CC[C@H]1NN([C@](C1)(CC)CN)C |
| Gibbs energy | -512.639843 |
| Thermal correction to Energy | 0.26297 |
| Thermal correction to Enthalpy | 0.263914 |
| Thermal correction to Gibbs energy | 0.211973 |
