| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(N)CC2=C1CC1CN1C2 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95035 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.269032 |
| InChI | InChI=1/C10H18N2/c1-6-9-3-8-5-12(8)4-7(9)2-10(6)11/h6-10H,2-5,11H2,1H3/t6-,7+,8+,9+,10+,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.561149 |
| Input SMILES | CC1C(N)CC2=C1CC1CN1C2 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-9-3-8-5-12(8)4-7(9)2-10(6)11/h6-10H,2-5,11H2,1H3/t6-,7+,8+,9+,10+,12-/m1/s1 |
| Total Energy | -496.550882 |
| Entropy | 1.569780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.549937 |
| Standard InChI Key | InChIKey=LMTHBUJKYIRRCE-ORQHAYPOSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](N)C[C@H]2CN3C[C@@H]3C[C@@H]12 |
| SMILES | C[C@H]1[C@@H](N)C[C@@H]2[C@H]1C[C@H]1C[N@]1C2 |
| Gibbs energy | -496.59674 |
| Thermal correction to Energy | 0.279299 |
| Thermal correction to Enthalpy | 0.280243 |
| Thermal correction to Gibbs energy | 0.233441 |
