| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CN=CNC(C)(C)C1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.39251 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290396 |
| InChI | InChI=1/C10H22N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.707558 |
| Input SMILES | CC1C=CN=CNC(C)(C)C1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m0/s1 |
| Total Energy | -497.695903 |
| Entropy | 1.638806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.694959 |
| Standard InChI Key | InChIKey=VEPDTBVQRWEEQG-IUCAKERBSA-N |
| Final Isomeric SMILES | C[C@H]1CCNCNC(C)(C)[C@H]1C |
| SMILES | C[C@H]1CCNCNC([C@H]1C)(C)C |
| Gibbs energy | -497.74382 |
| Thermal correction to Energy | 0.302051 |
| Thermal correction to Enthalpy | 0.302995 |
| Thermal correction to Gibbs energy | 0.254134 |
