| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2C1=CCC21CN1 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.05511 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267631 |
| InChI | InChI=1/C10H18N2/c1-7-5-12(2)9-8(7)3-4-10(9)6-11-10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.543665 |
| Input SMILES | CC1CN(C)C2C1=CCC21CN1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-5-12(2)9-8(7)3-4-10(9)6-11-10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,10+/m0/s1 |
| Total Energy | -496.533287 |
| Entropy | 1.583398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.532343 |
| Standard InChI Key | InChIKey=ZTVSCRBBWPQLCJ-AXTSPUMRSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C)[C@@H]2[C@H]1CC[C@@]23CN3 |
| SMILES | CN1C[C@@H]([C@H]2[C@@H]1[C@@]1(CC2)CN1)C |
| Gibbs energy | -496.579552 |
| Thermal correction to Energy | 0.278009 |
| Thermal correction to Enthalpy | 0.278953 |
| Thermal correction to Gibbs energy | 0.231744 |
