| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN(C)C(CC)(C1)C#C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.70327 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.261848 |
| InChI | InChI=1/C10H22N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h9,11H,5-8H2,1-4H3/t9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.527083 |
| Input SMILES | CCC1=NN(C)C(CC)(C1)C#C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h9,11H,5-8H2,1-4H3/t9-/m1/s1 |
| Total Energy | -496.514472 |
| Entropy | 1.748415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.513528 |
| Standard InChI Key | InChIKey=OBTFDNFKDWOCBQ-SECBINFHSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC(CC)(CC)N(C)N1 |
| SMILES | CC[C@H]1NN(C(C1)(CC)CC)C |
| Gibbs energy | -496.565657 |
| Thermal correction to Energy | 0.274459 |
| Thermal correction to Enthalpy | 0.275403 |
| Thermal correction to Gibbs energy | 0.223274 |
