| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=CN=CC=C1C2 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.5136 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.221372 |
| InChI | InChI=1/C10H18N2/c1-2-11-4-10-7-12-5-8(6-12)3-9(1)10/h8-11H,1-7H2/t9-,10+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.29498 |
| Input SMILES | C1C2CN1CC1=CN=CC=C1C2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-2-11-4-10-7-12-5-8(6-12)3-9(1)10/h8-11H,1-7H2/t9-,10+/m1/s1 |
| Total Energy | -494.286795 |
| Entropy | 1.431025D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.285851 |
| Standard InChI Key | InChIKey=RDKPKQBZKRDZPY-ZJUUUORDSA-N |
| Final Isomeric SMILES | C1C[C@@H]2CC3CN(C3)C[C@@H]2CN1 |
| SMILES | N1CC[C@H]2[C@@H](C1)C[N@@]1C[C@H](C2)C1 |
| Gibbs energy | -494.328517 |
| Thermal correction to Energy | 0.229558 |
| Thermal correction to Enthalpy | 0.230502 |
| Thermal correction to Gibbs energy | 0.187835 |
