| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2=NC3CC=CC3N12 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.63115 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218666 |
| InChI | InChI=1/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.306055 |
| Input SMILES | CC1=CCC2=NC3CC=CC3N12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10+/m1/s1 |
| Total Energy | -494.297007 |
| Entropy | 1.492370D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.296063 |
| Standard InChI Key | InChIKey=MEFQICIYERYGTB-RGOKHQFPSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2N[C@H]3CCC[C@H]3N12 |
| SMILES | C[C@@H]1CC[C@@H]2[N@]1[C@@H]1CCC[C@@H]1N2 |
| Gibbs energy | -494.340558 |
| Thermal correction to Energy | 0.227715 |
| Thermal correction to Enthalpy | 0.228659 |
| Thermal correction to Gibbs energy | 0.184164 |
