| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NCC2(CC2C=C)C1(C)C |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.06708 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.301222 |
| InChI | InChI=1/C11H21N/c1-5-9-6-11(9)7-12-8(2)10(11,3)4/h8-9,12H,5-7H2,1-4H3/t8-,9-,11+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.694709 |
| Input SMILES | CC1NCC2(CC2C=C)C1(C)C |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-5-9-6-11(9)7-12-8(2)10(11,3)4/h8-9,12H,5-7H2,1-4H3/t8-,9-,11+/m1/s1 |
| Total Energy | -481.682572 |
| Entropy | 1.696227D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.681628 |
| Standard InChI Key | InChIKey=CHVUNQGFKNPPQV-KKZNHRDASA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@]12CN[C@H](C)C2(C)C |
| SMILES | CC[C@@H]1C[C@@]21CN[C@@H](C2(C)C)C |
| Gibbs energy | -481.732201 |
| Thermal correction to Energy | 0.313359 |
| Thermal correction to Enthalpy | 0.314303 |
| Thermal correction to Gibbs energy | 0.26373 |
