| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CC2CC(C#N)C12C#C |
| Molar mass | 155.0735 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.16584 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.177402 |
| InChI | InChI=1/C11H21N/c1-3-11-8(2)4-5-9(11)6-10(11)7-12/h8-10H,3-7,12H2,1-2H3/t8-,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 41 |
| Energy at 0K | -475.929208 |
| Input SMILES | C=C1C=CC2CC(C#N)C12C#C |
| Number of orbitals | 198 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11-8(2)4-5-9(11)6-10(11)7-12/h8-10H,3-7,12H2,1-2H3/t8-,9-,10-,11-/m0/s1 |
| Total Energy | -475.91948 |
| Entropy | 1.551065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -475.918536 |
| Standard InChI Key | InChIKey=XKTDUJWQMDUCPZ-NAKRPEOUSA-N |
| Final Isomeric SMILES | CC[C@]12[C@@H](C)CC[C@H]1C[C@H]2CN |
| SMILES | NC[C@@H]1C[C@H]2[C@]1(CC)[C@@H](C)CC2 |
| Gibbs energy | -475.964781 |
| Thermal correction to Energy | 0.18713 |
| Thermal correction to Enthalpy | 0.188074 |
| Thermal correction to Gibbs energy | 0.141829 |
