| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C3C=CC1C1C3N21 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.5147 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.223484 |
| InChI | InChI=1/C10H14N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h5-10H,1-4H2/t6-,7+,8-,9+,10-,12+ |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.173555 |
| Input SMILES | C1C2CN1C1C3C=CC1C1C3N21 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H14N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h5-10H,1-4H2/t6-,7+,8-,9+,10-,12+ |
| Total Energy | -494.166953 |
| Entropy | 1.302465D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.166008 |
| Standard InChI Key | InChIKey=PJPRVFLGQAMEQZ-WZFBNMILSA-N |
| Final Isomeric SMILES | C1C[C@H]2C3[C@@H]1[C@H]4[C@@H]2N4C5CN3C5 |
| SMILES | C1[N@@]2C[C@H]1[N@@]1[C@@H]3[C@@H]4[C@H]2[C@H]([C@H]13)CC4 |
| Gibbs energy | -494.204841 |
| Thermal correction to Energy | 0.230086 |
| Thermal correction to Enthalpy | 0.231031 |
| Thermal correction to Gibbs energy | 0.192198 |
