| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2CCCNC12C#N |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.72751 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266823 |
| InChI | InChI=1/C10H20N2/c1-9(2)6-8-4-3-5-12-10(8,9)7-11/h8,12H,3-7,11H2,1-2H3/t8-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.600469 |
| Input SMILES | CC1(C)CC2CCCNC12C#N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-9(2)6-8-4-3-5-12-10(8,9)7-11/h8,12H,3-7,11H2,1-2H3/t8-,10-/m1/s1 |
| Total Energy | -496.589679 |
| Entropy | 1.584471D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.588735 |
| Standard InChI Key | InChIKey=SYFKPPDGXNATEH-PSASIEDQSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H]2CCCN[C@@]12CN |
| SMILES | NC[C@@]12NCCC[C@@H]1CC2(C)C |
| Gibbs energy | -496.635976 |
| Thermal correction to Energy | 0.277614 |
| Thermal correction to Enthalpy | 0.278558 |
| Thermal correction to Gibbs energy | 0.231317 |
