| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CC2C=CCNC12)C#C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.34355 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255108 |
| InChI | InChI=1/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.383485 |
| Input SMILES | CC1C(CC2C=CCNC12)C#C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Total Energy | -479.373162 |
| Entropy | 1.591347D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.372218 |
| Standard InChI Key | InChIKey=KQGSMEUGPRHODH-LNFKQOIKSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@H]2CCCN[C@@H]2[C@H]1C |
| SMILES | CC[C@@H]1C[C@@H]2[C@@H]([C@H]1C)NCCC2 |
| Gibbs energy | -479.419664 |
| Thermal correction to Energy | 0.265431 |
| Thermal correction to Enthalpy | 0.266375 |
| Thermal correction to Gibbs energy | 0.218929 |
