| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C)N=C(C#C)C1C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.28693 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264149 |
| InChI | InChI=1/C10H22N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h8-11H,5-7H2,1-4H3/t8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.509529 |
| Input SMILES | CC1CCN(C)N=C(C#C)C1C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h8-11H,5-7H2,1-4H3/t8-,9-,10-/m0/s1 |
| Total Energy | -496.497743 |
| Entropy | 1.666074D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.496799 |
| Standard InChI Key | InChIKey=CHQFXEALLLVDIA-GUBZILKMSA-N |
| Final Isomeric SMILES | CC[C@@H]1NN(C)CC[C@H](C)[C@@H]1C |
| SMILES | CC[C@@H]1NN(C)CC[C@@H]([C@@H]1C)C |
| Gibbs energy | -496.546473 |
| Thermal correction to Energy | 0.275935 |
| Thermal correction to Enthalpy | 0.276879 |
| Thermal correction to Gibbs energy | 0.227205 |
