| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)=CC2C3C4CC(N4)C123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.75797 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256254 |
| InChI | InChI=1/C11H17N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10-,11+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.359311 |
| Input SMILES | CC1C(C)=CC2C3C4CC(N4)C123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10-,11+/m1/s1 |
| Total Energy | -479.350132 |
| Entropy | 1.481570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.349188 |
| Standard InChI Key | InChIKey=OBCRTJLDIWNFFK-HPKJNZPISA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2[C@@H]3[C@H]4C[C@H](N4)[C@]23[C@H]1C |
| SMILES | C[C@@H]1C[C@@H]2[C@]3([C@H]1C)[C@H]2[C@H]1C[C@@H]3N1 |
| Gibbs energy | -479.393361 |
| Thermal correction to Energy | 0.265432 |
| Thermal correction to Enthalpy | 0.266376 |
| Thermal correction to Gibbs energy | 0.222204 |
