| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCN(C=N)C=CC=CC1 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.98081 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241877 |
| InChI | InChI=1/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.398776 |
| Input SMILES | C=C1CCN(C=N)C=CC=CC1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 |
| Total Energy | -495.388104 |
| Entropy | 1.623478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.387159 |
| Standard InChI Key | InChIKey=KHUALIJIQUCLGK-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCCCN(CN)CC1 |
| SMILES | NCN1CCCCC[C@H](CC1)C |
| Gibbs energy | -495.435563 |
| Thermal correction to Energy | 0.25255 |
| Thermal correction to Enthalpy | 0.253495 |
| Thermal correction to Gibbs energy | 0.205091 |
