| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN(C)C(CCC1)C=C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.49864 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289626 |
| InChI | InChI=1/C10H22N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.696037 |
| Input SMILES | CCC1=NN(C)C(CCC1)C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
| Total Energy | -497.684074 |
| Entropy | 1.699346D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.68313 |
| Standard InChI Key | InChIKey=BZCUTSVJVQZWFF-NXEZZACHSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCC[C@@H](CC)N(C)N1 |
| SMILES | CC[C@@H]1CCC[C@H](N(N1)C)CC |
| Gibbs energy | -497.733796 |
| Thermal correction to Energy | 0.30159 |
| Thermal correction to Enthalpy | 0.302534 |
| Thermal correction to Gibbs energy | 0.251868 |
