| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(C)C2C3C4CN2C1C34 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.00586 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257382 |
| InChI | InChI=1/C11H17N/c1-5-3-6(2)11-9-7-4-12(11)10(5)8(7)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10+,11- |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.416629 |
| Input SMILES | CC1C=C(C)C2C3C4CN2C1C34 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-5-3-6(2)11-9-7-4-12(11)10(5)8(7)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10+,11- |
| Total Energy | -479.407794 |
| Entropy | 1.457890D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.40685 |
| Standard InChI Key | InChIKey=XAWLQXAGSFSMFJ-ACEDUVJMSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)[C@@H]2[C@H]3C4CN2[C@@H]1[C@@H]34 |
| SMILES | C[C@@H]1C[C@H](C)[C@H]2[N@]3[C@@H]1[C@@H]1[C@@H]([C@H]21)C3 |
| Gibbs energy | -479.450317 |
| Thermal correction to Energy | 0.266217 |
| Thermal correction to Enthalpy | 0.267161 |
| Thermal correction to Gibbs energy | 0.223694 |
