| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(NC=N)C(C#C)C1=C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.93836 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.213923 |
| InChI | InChI=1/C10H22N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.236403 |
| Input SMILES | CC1C=C(NC=N)C(C#C)C1=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m0/s1 |
| Total Energy | -494.225044 |
| Entropy | 1.683414D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.2241 |
| Standard InChI Key | InChIKey=HDWLGADPGWJKQH-XKNYDFJKSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](C)[C@@H](C)C[C@@H]1NCN |
| SMILES | NCN[C@H]1C[C@@H]([C@@H]([C@@H]1CC)C)C |
| Gibbs energy | -494.274291 |
| Thermal correction to Energy | 0.225281 |
| Thermal correction to Enthalpy | 0.226225 |
| Thermal correction to Gibbs energy | 0.176034 |
