| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2NC3CCCC23C1 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.29431 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.305406 |
| InChI | InChI=1/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9-,11-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.722285 |
| Input SMILES | CC1(C)CC2NC3CCCC23C1 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9-,11-/m0/s1 |
| Total Energy | -481.711993 |
| Entropy | 1.553010D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.711049 |
| Standard InChI Key | InChIKey=POEHMWZSDYXEIP-QXEWZRGKSA-N |
| Final Isomeric SMILES | CC1(C)C[C@@H]2N[C@H]3CCC[C@@]23C1 |
| SMILES | CC1(C)C[C@H]2[C@]3(C1)CCC[C@@H]3N2 |
| Gibbs energy | -481.757352 |
| Thermal correction to Energy | 0.315698 |
| Thermal correction to Enthalpy | 0.316643 |
| Thermal correction to Gibbs energy | 0.27034 |
