| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N |
| Molar mass | 193.17047 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 16.46602 |
| Number of basis functions | 252 |
| Zero Point Vibrational Energy | 0.345032 |
| InChI | InChI=1/C12H21N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12,14H,2-7,9H2,1H3/t11-,12+/m1/s1 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -574.961849 |
| Input SMILES | N#C[C@H]1CCCC[C@@H]1[NH+](CC1CC1)C |
| Number of orbitals | 252 |
| Number of virtual orbitals | 199 |
| Standard InChI | InChI=1S/C12H21N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12,14H,2-7,9H2,1H3/t11-,12+/m1/s1 |
| Total Energy | -574.948274 |
| Entropy | 1.867449D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -574.94733 |
| Standard InChI Key | InChIKey=YDLHXAJWOFVQJH-NEPJUHHUSA-N |
| Final Isomeric SMILES | C[NH](CC1CC1)[C@H]2CCCC[C@@H]2C#N |
| SMILES | N#C[C@H]1CCCC[C@@H]1[NH](CC1CC1)C |
| Gibbs energy | -575.003008 |
| Thermal correction to Energy | 0.358606 |
| Thermal correction to Enthalpy | 0.359551 |
| Thermal correction to Gibbs energy | 0.303873 |
