| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(C2CC2(C)C)C1(C)N |
| Molar mass | 168.16265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.54519 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.313002 |
| InChI | InChI=1/C10H20N2/c1-6-10(4,11)8(12-6)7-5-9(7,2)3/h6-8,12H,5,11H2,1-4H3/t6-,7-,8+,10-/m1/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -498.842804 |
| Input SMILES | CC1NC(C2CC2(C)C)C1(C)N |
| Number of orbitals | 220 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H20N2/c1-6-10(4,11)8(12-6)7-5-9(7,2)3/h6-8,12H,5,11H2,1-4H3/t6-,7-,8+,10-/m1/s1 |
| Total Energy | -498.829847 |
| Entropy | 1.759115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -498.828903 |
| Standard InChI Key | InChIKey=SCLFGRYVDOXGQH-BDNRQGISSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H]([C@H]2CC2(C)C)[C@]1(C)N |
| SMILES | C[C@H]1N[C@H]([C@]1(C)N)[C@H]1CC1(C)C |
| Gibbs energy | -498.881351 |
| Thermal correction to Energy | 0.325959 |
| Thermal correction to Enthalpy | 0.326903 |
| Thermal correction to Gibbs energy | 0.274454 |
