| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C)N=C(C#C)C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.28502 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253292 |
| InChI | InChI=1/C9H21N3/c1-4-8-9(10)7(2)5-6-12(3)11-8/h7-9,11H,4-6,10H2,1-3H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.510382 |
| Input SMILES | CC1CCN(C)N=C(C#C)C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-9(10)7(2)5-6-12(3)11-8/h7-9,11H,4-6,10H2,1-3H3/t7-,8-,9-/m0/s1 |
| Total Energy | -512.498874 |
| Entropy | 1.643468D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.49793 |
| Standard InChI Key | InChIKey=NTACHVMZCRVPHZ-CIUDSAMLSA-N |
| Final Isomeric SMILES | CC[C@@H]1NN(C)CC[C@H](C)[C@@H]1N |
| SMILES | CC[C@@H]1NN(C)CC[C@@H]([C@@H]1N)C |
| Gibbs energy | -512.54693 |
| Thermal correction to Energy | 0.2648 |
| Thermal correction to Enthalpy | 0.265744 |
| Thermal correction to Gibbs energy | 0.216744 |
