| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=CN(C=C1)C=C2 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76828 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.222093 |
| InChI | InChI=1/C10H18N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h9-10H,1-8H2/t9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.109574 |
| Input SMILES | C1C2CN1CC1=CN(C=C1)C=C2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h9-10H,1-8H2/t9-/m0/s1 |
| Total Energy | -494.101785 |
| Entropy | 1.380614D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.100841 |
| Standard InChI Key | InChIKey=RBCQONFEMZBTIH-VIFPVBQESA-N |
| Final Isomeric SMILES | C1C[N@]2CCC3CN(C[C@@H]1C2)C3 |
| SMILES | C1C[C@H]2C[N@@]1CC[C@@H]1C[N@@](C2)C1 |
| Gibbs energy | -494.142004 |
| Thermal correction to Energy | 0.229882 |
| Thermal correction to Enthalpy | 0.230826 |
| Thermal correction to Gibbs energy | 0.189663 |
