| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2N=C(C)C(C=C)=C2C1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22243 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215011 |
| InChI | InChI=1/C10H20N2/c1-4-9-8(3)11-12-6-7(2)5-10(9)12/h7-11H,4-6H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.290839 |
| Input SMILES | CC1=CN2N=C(C)C(C=C)=C2C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-9-8(3)11-12-6-7(2)5-10(9)12/h7-11H,4-6H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Total Energy | -494.280135 |
| Entropy | 1.616804D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.279191 |
| Standard InChI Key | InChIKey=HMVRATUPBZNOBF-AATLWQCWSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@H](C)NN2C[C@@H](C)C[C@H]12 |
| SMILES | CC[C@H]1[C@H](C)N[N@]2[C@@H]1C[C@@H](C2)C |
| Gibbs energy | -494.327396 |
| Thermal correction to Energy | 0.225715 |
| Thermal correction to Enthalpy | 0.226659 |
| Thermal correction to Gibbs energy | 0.178454 |
