| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC2C3CC=CC1C23 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96831 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.270576 |
| InChI | InChI=1/C10H18N2/c1-10(11)5-12-9-6-3-2-4-7(10)8(6)9/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.551184 |
| Input SMILES | CC1(N)CNC2C3CC=CC1C23 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-10(11)5-12-9-6-3-2-4-7(10)8(6)9/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10+/m0/s1 |
| Total Energy | -496.541592 |
| Entropy | 1.498206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.540648 |
| Standard InChI Key | InChIKey=PSZGGAKJITXTPB-CVPUBMOQSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]2[C@H]3CCC[C@@H]1[C@@H]23 |
| SMILES | C[C@@]1(N)CN[C@@H]2[C@@H]3[C@H]1CCC[C@H]23 |
| Gibbs energy | -496.585317 |
| Thermal correction to Energy | 0.280168 |
| Thermal correction to Enthalpy | 0.281112 |
| Thermal correction to Gibbs energy | 0.236442 |
