| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2CC(C#N)C12C#N |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.0298 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190986 |
| InChI | InChI=1/C10H20N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h7-9H,2-6,11-12H2,1H3/t7-,8+,9+,10+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.16837 |
| Input SMILES | CC1=CCC2CC(C#N)C12C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h7-9H,2-6,11-12H2,1H3/t7-,8+,9+,10+/m1/s1 |
| Total Energy | -493.158177 |
| Entropy | 1.576119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.157233 |
| Standard InChI Key | InChIKey=MCYAIJQCSDIBMU-KATARQTJSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2C[C@@H](CN)[C@@]12CN |
| SMILES | NC[C@@H]1C[C@H]2[C@]1(CN)[C@H](C)CC2 |
| Gibbs energy | -493.204225 |
| Thermal correction to Energy | 0.201179 |
| Thermal correction to Enthalpy | 0.202123 |
| Thermal correction to Gibbs energy | 0.155132 |
