| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CN1N=CC1CC1)C=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.40667 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262884 |
| InChI | InChI=1/C10H20N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h8-11H,3-7H2,1-2H3/t8-,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.503675 |
| Input SMILES | CC1C(CN1N=CC1CC1)C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h8-11H,3-7H2,1-2H3/t8-,10+/m0/s1 |
| Total Energy | -496.491702 |
| Entropy | 1.743954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.490758 |
| Standard InChI Key | InChIKey=NGROHABVPGYZSO-WCBMZHEXSA-N |
| Final Isomeric SMILES | CC[C@@H]1CN(NCC2CC2)[C@H]1C |
| SMILES | CC[C@@H]1CN([C@H]1C)NCC1CC1 |
| Gibbs energy | -496.542754 |
| Thermal correction to Energy | 0.274857 |
| Thermal correction to Enthalpy | 0.275801 |
| Thermal correction to Gibbs energy | 0.223806 |
