| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1C=CC3CN1C23 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.20993 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.248251 |
| InChI | InChI=1/C10H16N2/c1-2-9-6-11-3-8(4-11)10-7(1)5-12(9)10/h7-10H,1-6H2/t7-,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.341348 |
| Input SMILES | C1C2CN1CC1C=CC3CN1C23 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H16N2/c1-2-9-6-11-3-8(4-11)10-7(1)5-12(9)10/h7-10H,1-6H2/t7-,9-,10+/m0/s1 |
| Total Energy | -495.33393 |
| Entropy | 1.354486D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.332986 |
| Standard InChI Key | InChIKey=VMUKBITWXBKIRF-UJNFCWOMSA-N |
| Final Isomeric SMILES | C1C[C@H]2CN3CC(C3)[C@H]4[C@@H]1C[N@@]24 |
| SMILES | C1C[C@H]2C[N@]3[C@@H]1C[N@@]1C[C@H]([C@@H]23)C1 |
| Gibbs energy | -495.37337 |
| Thermal correction to Energy | 0.255668 |
| Thermal correction to Enthalpy | 0.256612 |
| Thermal correction to Gibbs energy | 0.216228 |
