| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CNC(=N)C(C#C)C1C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.9302 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24061 |
| InChI | InChI=1/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.38653 |
| Input SMILES | CC1C=CNC(=N)C(C#C)C1C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Total Energy | -495.37523 |
| Entropy | 1.641690D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.374285 |
| Standard InChI Key | InChIKey=OPMJIOCONNLZRO-AATLWQCWSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](N)NCC[C@H](C)[C@@H]1C |
| SMILES | CC[C@@H]1[C@H](N)NCC[C@@H]([C@@H]1C)C |
| Gibbs energy | -495.423232 |
| Thermal correction to Energy | 0.25191 |
| Thermal correction to Enthalpy | 0.252854 |
| Thermal correction to Gibbs energy | 0.203907 |
