| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=CC=CN1C=C2 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.05074 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220944 |
| InChI | InChI=1/C10H18N2/c1-2-10-8-11-6-9(7-11)3-5-12(10)4-1/h9-10H,1-8H2/t10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.245842 |
| Input SMILES | C1C2CN1CC1=CC=CN1C=C2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-2-10-8-11-6-9(7-11)3-5-12(10)4-1/h9-10H,1-8H2/t10-/m0/s1 |
| Total Energy | -494.237513 |
| Entropy | 1.441221D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.236569 |
| Standard InChI Key | InChIKey=UYKGBGASVHQRRF-JTQLQIEISA-N |
| Final Isomeric SMILES | C1C[C@H]2CN3CC(CCN2C1)C3 |
| SMILES | C1C[N@@]2[C@@H](C1)C[N@@]1C[C@H](CC2)C1 |
| Gibbs energy | -494.279539 |
| Thermal correction to Energy | 0.229274 |
| Thermal correction to Enthalpy | 0.230218 |
| Thermal correction to Gibbs energy | 0.187247 |
