| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CNC=N)CC(C)=C1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.9928 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.28901 |
| InChI | InChI=1/C10H22N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.748644 |
| Input SMILES | CC1C(CNC=N)CC(C)=C1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Total Energy | -497.735613 |
| Entropy | 1.799027D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.734669 |
| Standard InChI Key | InChIKey=QLCZJOPCGUJBKX-ZYUZMQFOSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](CNCN)[C@H](C)[C@@H]1C |
| SMILES | NCNC[C@H]1C[C@H]([C@H]([C@H]1C)C)C |
| Gibbs energy | -497.788307 |
| Thermal correction to Energy | 0.302041 |
| Thermal correction to Enthalpy | 0.302985 |
| Thermal correction to Gibbs energy | 0.249346 |
