| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN(C)C(C)(CC1)C#N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.8347 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.251461 |
| InChI | InChI=1/C9H21N3/c1-4-8-5-6-9(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 | -512.596167 |
| Input SMILES | CCC1=NN(C)C(C)(CC1)C#N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-5-6-9(2,7-10)12(3)11-8/h8,11H,4-7,10H2,1-3H3/t8-,9+/m1/s1 |
| Total Energy | -512.584233 |
| Entropy | 1.686735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.583289 |
| Standard InChI Key | InChIKey=LOXKEEJXJVYOMH-BDAKNGLRSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@@](C)(CN)N(C)N1 |
| SMILES | CC[C@@H]1CC[C@@](N(N1)C)(C)CN |
| Gibbs energy | -512.633579 |
| Thermal correction to Energy | 0.263394 |
| Thermal correction to Enthalpy | 0.264338 |
| Thermal correction to Gibbs energy | 0.214048 |
