| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2C=CCNC12C#C |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.89538 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.22898 |
| InChI | InChI=1/C11H21N/c1-3-11-9(2)6-7-10(11)5-4-8-12-11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.213262 |
| Input SMILES | CC1=CCC2C=CCNC12C#C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11-9(2)6-7-10(11)5-4-8-12-11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11+/m0/s1 |
| Total Energy | -478.203279 |
| Entropy | 1.532249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.202335 |
| Standard InChI Key | InChIKey=QIHGMPCPIKWFCH-HBNTYKKESA-N |
| Final Isomeric SMILES | CC[C@]12NCCC[C@@H]1CC[C@@H]2C |
| SMILES | CC[C@]12NCCC[C@@H]1CC[C@@H]2C |
| Gibbs energy | -478.248019 |
| Thermal correction to Energy | 0.238963 |
| Thermal correction to Enthalpy | 0.239907 |
| Thermal correction to Gibbs energy | 0.194223 |
