| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC=C2N=C3C=CC=C3N12 |
| Molar mass | 156.06875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.72662 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.168187 |
| 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 | 41 |
| Energy at 0K | -491.985213 |
| Input SMILES | CC1=CC=C2N=C3C=CC=C3N12 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 155 |
| 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 | -491.976849 |
| Entropy | 1.442529D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -491.975905 |
| Standard InChI Key | InChIKey=MEFQICIYERYGTB-UTINFBMNSA-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 | -492.018914 |
| Thermal correction to Energy | 0.17655 |
| Thermal correction to Enthalpy | 0.177494 |
| Thermal correction to Gibbs energy | 0.134485 |
