| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2NC3CC=C(C)C2C13 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.58626 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256617 |
| InChI | InChI=1/C11H19N/c1-6-3-4-8-11-7(2)5-9(12-8)10(6)11/h6-12H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.421966 |
| Input SMILES | CC1=CC2NC3CC=C(C)C2C13 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-4-8-11-7(2)5-9(12-8)10(6)11/h6-12H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-/m1/s1 |
| Total Energy | -479.412616 |
| Entropy | 1.490860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.411672 |
| Standard InChI Key | InChIKey=AFMYOFRRXWDZNC-YKXXYHOCSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2N[C@@H]3C[C@H](C)[C@H]2[C@H]13 |
| SMILES | C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1[C@@H](C[C@@H]3C)N2 |
| Gibbs energy | -479.456122 |
| Thermal correction to Energy | 0.265967 |
| Thermal correction to Enthalpy | 0.266911 |
| Thermal correction to Gibbs energy | 0.222461 |
