| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C=C)C2C3CC1C(N)C23 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71277 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255613 |
| InChI | InChI=1/C11H19N/c1-3-6-5(2)7-4-8-9(6)10(8)11(7)12/h5-11H,3-4,12H2,1-2H3/t5-,6-,7+,8-,9+,10-,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.411096 |
| Input SMILES | CC1=C(C=C)C2C3CC1C(N)C23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-3-6-5(2)7-4-8-9(6)10(8)11(7)12/h5-11H,3-4,12H2,1-2H3/t5-,6-,7+,8-,9+,10-,11-/m1/s1 |
| Total Energy | -479.4009 |
| Entropy | 1.578199D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.399956 |
| Standard InChI Key | InChIKey=FMKSONDRRNGSGV-HBUZWVBJSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H](C)[C@@H]2C[C@H]3[C@@H]([C@@H]2N)[C@@H]13 |
| SMILES | CC[C@@H]1[C@@H](C)[C@@H]2C[C@@H]3[C@H]1[C@@H]3[C@@H]2N |
| Gibbs energy | -479.44701 |
| Thermal correction to Energy | 0.265808 |
| Thermal correction to Enthalpy | 0.266753 |
| Thermal correction to Gibbs energy | 0.219699 |
