| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2=CC(=CN=C12)C#N |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69726 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19296 |
| InChI | InChI=1/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.219673 |
| Input SMILES | CC1CCC2=CC(=CN=C12)C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10-/m0/s1 |
| Total Energy | -493.210304 |
| Entropy | 1.519571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.209359 |
| Standard InChI Key | InChIKey=RFGFPHLIEXNSEB-JXUBOQSCSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2C[C@H](CN)CN[C@@H]12 |
| SMILES | NC[C@@H]1CN[C@@H]2[C@H](C1)CC[C@@H]2C |
| Gibbs energy | -493.254665 |
| Thermal correction to Energy | 0.20233 |
| Thermal correction to Enthalpy | 0.203274 |
| Thermal correction to Gibbs energy | 0.157968 |
