| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CC2C=CC(N)C12)C#C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.20668 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254563 |
| InChI | InChI=1/C11H21N/c1-3-8-6-9-4-5-10(12)11(9)7(8)2/h7-11H,3-6,12H2,1-2H3/t7-,8+,9+,10+,11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.381885 |
| Input SMILES | CC1C(CC2C=CC(N)C12)C#C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-8-6-9-4-5-10(12)11(9)7(8)2/h7-11H,3-6,12H2,1-2H3/t7-,8+,9+,10+,11-/m0/s1 |
| Total Energy | -479.371146 |
| Entropy | 1.608419D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.370202 |
| Standard InChI Key | InChIKey=XBJYZANIZNDAHU-LXUNUROVSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@H]2CC[C@@H](N)[C@H]2[C@H]1C |
| SMILES | CC[C@@H]1C[C@@H]2[C@H]([C@H]1C)[C@@H](CC2)N |
| Gibbs energy | -479.418157 |
| Thermal correction to Energy | 0.265301 |
| Thermal correction to Enthalpy | 0.266245 |
| Thermal correction to Gibbs energy | 0.218291 |
