| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCC2C(CC#N)C12)C#C |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.72697 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227415 |
| InChI | InChI=1/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.239156 |
| Input SMILES | CC1(CCC2C(CC#N)C12)C#C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Total Energy | -478.228311 |
| Entropy | 1.626966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.227367 |
| Standard InChI Key | InChIKey=RYBBYBPDUNRSQQ-ZRUFSTJUSA-N |
| Final Isomeric SMILES | CC[C@]1(C)CC[C@H]2[C@@H](CCN)[C@@H]12 |
| SMILES | NCC[C@@H]1[C@H]2[C@@H]1[C@](CC2)(C)CC |
| Gibbs energy | -478.275875 |
| Thermal correction to Energy | 0.238259 |
| Thermal correction to Enthalpy | 0.239203 |
| Thermal correction to Gibbs energy | 0.190696 |
