| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2NC3C=CCC1C23 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.36994 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.281797 |
| InChI | InChI=1/C11H19N/c1-11(2)6-9-10-7(11)4-3-5-8(10)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.562317 |
| Input SMILES | CC1(C)CC2NC3C=CCC1C23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-11(2)6-9-10-7(11)4-3-5-8(10)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| Total Energy | -480.552902 |
| Entropy | 1.483515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.551958 |
| Standard InChI Key | InChIKey=OMKKPXLQDKZSPW-UTINFBMNSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H]2N[C@H]3CCC[C@@H]1[C@@H]23 |
| SMILES | CC1(C)C[C@@H]2[C@@H]3[C@H]1CCC[C@@H]3N2 |
| Gibbs energy | -480.596189 |
| Thermal correction to Energy | 0.291212 |
| Thermal correction to Enthalpy | 0.292157 |
| Thermal correction to Gibbs energy | 0.247926 |
