| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2C1CC2(C)CN |
| Molar mass | 168.16265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.07471 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.318037 |
| InChI | InChI=1/C10H20N2/c1-7-4-12-5-9-8(7)3-10(9,2)6-11/h7-9,12H,3-6,11H2,1-2H3/t7-,8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -498.858358 |
| Input SMILES | CC1CNCC2C1CC2(C)CN |
| Number of orbitals | 220 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-4-12-5-9-8(7)3-10(9,2)6-11/h7-9,12H,3-6,11H2,1-2H3/t7-,8-,9+,10+/m0/s1 |
| Total Energy | -498.846698 |
| Entropy | 1.652960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -498.845754 |
| Standard InChI Key | InChIKey=VWMBFNPITGIHDY-AXTSPUMRSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@@H]2[C@H]1C[C@]2(C)CN |
| SMILES | NC[C@@]1(C)C[C@@H]2[C@H]1CNC[C@@H]2C |
| Gibbs energy | -498.895037 |
| Thermal correction to Energy | 0.329697 |
| Thermal correction to Enthalpy | 0.330641 |
| Thermal correction to Gibbs energy | 0.281359 |
