| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC=CC2C3CC1(C)C2N3 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56556 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257483 |
| InChI | InChI=1/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.379622 |
| Input SMILES | CC1=CC=CC2C3CC1(C)C2N3 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 |
| Total Energy | -479.370578 |
| Entropy | 1.469260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.369633 |
| Standard InChI Key | InChIKey=DOXMSFDNYNYCAA-HPENLJRUSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]2[C@@H]3C[C@@]1(C)[C@H]2N3 |
| SMILES | C[C@H]1CCC[C@H]2[C@H]3[C@]1(C)C[C@@H]2N3 |
| Gibbs energy | -479.413439 |
| Thermal correction to Energy | 0.266527 |
| Thermal correction to Enthalpy | 0.267471 |
| Thermal correction to Gibbs energy | 0.223666 |
