| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=CC=C(N1)C#C2 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67576 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.194693 |
| InChI | InChI=1/C10H18N2/c1-2-9-3-4-10(11-9)7-12-5-8(1)6-12/h8-11H,1-7H2/t9-,10-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -492.95113 |
| Input SMILES | C1C2CN1CC1=CC=C(N1)C#C2 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H18N2/c1-2-9-3-4-10(11-9)7-12-5-8(1)6-12/h8-11H,1-7H2/t9-,10-/m0/s1 |
| Total Energy | -492.9429 |
| Entropy | 1.408184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -492.941955 |
| Standard InChI Key | InChIKey=YMYLCUZXFLRSIB-UWVGGRQHSA-N |
| Final Isomeric SMILES | C1C[C@H]2CC[C@@H](CN3CC1C3)N2 |
| SMILES | C1C[C@H]2CC[C@H](N2)C[N@]2C[C@@H]1C2 |
| Gibbs energy | -492.98394 |
| Thermal correction to Energy | 0.202923 |
| Thermal correction to Enthalpy | 0.203867 |
| Thermal correction to Gibbs energy | 0.161883 |
