| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2C1C1NC1C2=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.93293 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267945 |
| InChI | InChI=1/C10H18N2/c1-5-4-12(3)10-6(2)8-9(11-8)7(5)10/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.546243 |
| Input SMILES | CC1CN(C)C2C1C1NC1C2=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-5-4-12(3)10-6(2)8-9(11-8)7(5)10/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+,10-/m0/s1 |
| Total Energy | -496.536089 |
| Entropy | 1.554184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.535145 |
| Standard InChI Key | InChIKey=CNPIUQAJMVSDBA-NHETZVSYSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C)[C@H]2[C@@H](C)[C@@H]3N[C@@H]3[C@@H]12 |
| SMILES | C[C@H]1CN([C@@H]2[C@H]1[C@H]1N[C@H]1[C@@H]2C)C |
| Gibbs energy | -496.581483 |
| Thermal correction to Energy | 0.278098 |
| Thermal correction to Enthalpy | 0.279043 |
| Thermal correction to Gibbs energy | 0.232704 |
