| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CN)CNC(C=C)C1=C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.19416 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291581 |
| InChI | InChI=1/C10H22N2/c1-4-10-8(3)7(2)9(5-11)6-12-10/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9+,10+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.697887 |
| Input SMILES | CC1C(CN)CNC(C=C)C1=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-10-8(3)7(2)9(5-11)6-12-10/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9+,10+/m1/s1 |
| Total Energy | -497.68585 |
| Entropy | 1.694013D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.684906 |
| Standard InChI Key | InChIKey=VZJSXRMAQXSENR-IMSYWVGJSA-N |
| Final Isomeric SMILES | CC[C@@H]1NC[C@H](CN)[C@H](C)[C@H]1C |
| SMILES | CC[C@@H]1NC[C@@H]([C@@H]([C@H]1C)C)CN |
| Gibbs energy | -497.735413 |
| Thermal correction to Energy | 0.303617 |
| Thermal correction to Enthalpy | 0.304561 |
| Thermal correction to Gibbs energy | 0.254054 |
