| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CC2=NC3CCC=C3N12 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22106 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.194329 |
| 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 | 42 |
| Energy at 0K | -493.139201 |
| Input SMILES | C=C1C=CC2=NC3CCC=C3N12 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| 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 | -493.130928 |
| Entropy | 1.435184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.129984 |
| 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 | -493.172774 |
| Thermal correction to Energy | 0.202602 |
| Thermal correction to Enthalpy | 0.203546 |
| Thermal correction to Gibbs energy | 0.160756 |
