| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CC2C1NCCC2C#N |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.14842 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219341 |
| InChI | InChI=1/C10H20N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.2964 |
| Input SMILES | C=C1C=CC2C1NCCC2C#N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10-/m0/s1 |
| Total Energy | -494.287077 |
| Entropy | 1.507530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.286133 |
| Standard InChI Key | InChIKey=XKMITGAJTYXXID-QEYWKRMJSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H]2[C@H](CN)CCN[C@@H]12 |
| SMILES | NC[C@@H]1CCN[C@@H]2[C@@H]1CC[C@@H]2C |
| Gibbs energy | -494.33108 |
| Thermal correction to Energy | 0.228663 |
| Thermal correction to Enthalpy | 0.229607 |
| Thermal correction to Gibbs energy | 0.184661 |
