| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2=C(CC(=C)C=C2)N=N1 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48555 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19156 |
| InChI | InChI=1/C10H20N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.156925 |
| Input SMILES | CC1=CC2=C(CC(=C)C=C2)N=N1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1 |
| Total Energy | -493.147563 |
| Entropy | 1.525776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.146619 |
| Standard InChI Key | InChIKey=RZHHTNWOJARYBK-DOLQZWNJSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2C[C@@H](C)NN[C@@H]2C1 |
| SMILES | C[C@@H]1CC[C@@H]2[C@@H](C1)NN[C@@H](C2)C |
| Gibbs energy | -493.19211 |
| Thermal correction to Energy | 0.200922 |
| Thermal correction to Enthalpy | 0.201866 |
| Thermal correction to Gibbs energy | 0.156375 |
