| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)NCC2=C1C1CC1C2=C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71468 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253504 |
| InChI | InChI=1/C11H19N/c1-6-7-4-8(7)10-9(6)5-12-11(10,2)3/h6-10,12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.4013 |
| Input SMILES | CC1(C)NCC2=C1C1CC1C2=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-6-7-4-8(7)10-9(6)5-12-11(10,2)3/h6-10,12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m0/s1 |
| Total Energy | -479.39094 |
| Entropy | 1.568439D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.389996 |
| Standard InChI Key | InChIKey=GFLLNEIZVAOKMP-WLRJLXCNSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H]2CNC(C)(C)[C@H]2[C@H]3C[C@@H]13 |
| SMILES | C[C@H]1[C@@H]2C[C@@H]2[C@H]2[C@@H]1CNC2(C)C |
| Gibbs energy | -479.436759 |
| Thermal correction to Energy | 0.263864 |
| Thermal correction to Enthalpy | 0.264808 |
| Thermal correction to Gibbs energy | 0.218045 |
