| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2C1CNC2(C)C)C#N |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.46166 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265432 |
| InChI | InChI=1/C10H20N2/c1-9(2)7-4-10(3,6-11)8(7)5-12-9/h7-8,12H,4-6,11H2,1-3H3/t7-,8-,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.590241 |
| Input SMILES | CC1(CC2C1CNC2(C)C)C#N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-9(2)7-4-10(3,6-11)8(7)5-12-9/h7-8,12H,4-6,11H2,1-3H3/t7-,8-,10+/m1/s1 |
| Total Energy | -496.579089 |
| Entropy | 1.623713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.578145 |
| Standard InChI Key | InChIKey=HZEPVOTXTGVIIS-MRTMQBJTSA-N |
| Final Isomeric SMILES | CC1(C)NC[C@@H]2[C@H]1C[C@@]2(C)CN |
| SMILES | NC[C@]1(C)C[C@@H]2[C@H]1CNC2(C)C |
| Gibbs energy | -496.626556 |
| Thermal correction to Energy | 0.276584 |
| Thermal correction to Enthalpy | 0.277528 |
| Thermal correction to Gibbs energy | 0.229116 |
