| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2C1C1CC1N2C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.09675 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.294264 |
| InChI | InChI=1/C10H18N2/c1-6-4-11-5-9-10(6)7-3-8(7)12(9)2/h6-11H,3-5H2,1-2H3/t6-,7-,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.69941 |
| Input SMILES | CC1CNCC2C1C1CC1N2C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-4-11-5-9-10(6)7-3-8(7)12(9)2/h6-11H,3-5H2,1-2H3/t6-,7-,8+,9-,10+/m0/s1 |
| Total Energy | -497.689185 |
| Entropy | 1.551367D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.688241 |
| Standard InChI Key | InChIKey=CZQCUMMILTWHGK-GENCIFFESA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@H]2[C@H]1[C@H]3C[C@H]3N2C |
| SMILES | C[C@H]1CNC[C@H]2[C@H]1[C@H]1C[C@H]1N2C |
| Gibbs energy | -497.734495 |
| Thermal correction to Energy | 0.304489 |
| Thermal correction to Enthalpy | 0.305434 |
| Thermal correction to Gibbs energy | 0.259179 |
