| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CC=C2C1NCCC2C#C |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.91144 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229989 |
| InChI | InChI=1/C11H21N/c1-3-9-6-7-12-11-8(2)4-5-10(9)11/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.227479 |
| Input SMILES | C=C1CC=C2C1NCCC2C#C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H21N/c1-3-9-6-7-12-11-8(2)4-5-10(9)11/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1 |
| Total Energy | -478.217688 |
| Entropy | 1.546638D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.216744 |
| Standard InChI Key | InChIKey=QHANNTWWXJKZCJ-VLEAKVRGSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCN[C@H]2[C@@H](C)CC[C@@H]12 |
| SMILES | CC[C@@H]1CCN[C@@H]2[C@H]1CC[C@@H]2C |
| Gibbs energy | -478.262857 |
| Thermal correction to Energy | 0.23978 |
| Thermal correction to Enthalpy | 0.240724 |
| Thermal correction to Gibbs energy | 0.194611 |
