| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C=N)C(C)=CC1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.52368 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290424 |
| InChI | InChI=1/C10H22N2/c1-8-4-5-12(7-11)10(3)6-9(8)2/h8-10H,4-7,11H2,1-3H3/t8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.736095 |
| Input SMILES | CC1CCN(C=N)C(C)=CC1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-5-12(7-11)10(3)6-9(8)2/h8-10H,4-7,11H2,1-3H3/t8-,9+,10+/m0/s1 |
| Total Energy | -497.724032 |
| Entropy | 1.687037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.723088 |
| Standard InChI Key | InChIKey=RLYGIHBZIQNBAK-IVZWLZJFSA-N |
| Final Isomeric SMILES | C[C@H]1CCN(CN)[C@H](C)C[C@H]1C |
| SMILES | NCN1CC[C@@H]([C@@H](C[C@H]1C)C)C |
| Gibbs energy | -497.773387 |
| Thermal correction to Energy | 0.302487 |
| Thermal correction to Enthalpy | 0.303431 |
| Thermal correction to Gibbs energy | 0.253132 |
