| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(C)CCC(C#C)C12N |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.47853 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.277342 |
| InChI | InChI=1/C11H21N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h8-9H,4-7,12H2,1-3H3/t8-,9+,10+,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.517264 |
| Input SMILES | CC1CC2(C)CCC(C#C)C12N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h8-9H,4-7,12H2,1-3H3/t8-,9+,10+,11-/m0/s1 |
| Total Energy | -480.505974 |
| Entropy | 1.608251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.50503 |
| Standard InChI Key | InChIKey=FTDKRPKLDROGBM-ZDCRXTMVSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@]2(C)C[C@H](C)[C@]12N |
| SMILES | CC[C@@H]1CC[C@]2([C@]1(N)[C@@H](C)C2)C |
| Gibbs energy | -480.55298 |
| Thermal correction to Energy | 0.288632 |
| Thermal correction to Enthalpy | 0.289576 |
| Thermal correction to Gibbs energy | 0.241626 |
