| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NNC(C(C)C)C1=CC |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76502 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.288208 |
| InChI | InChI=1/C10H22N2/c1-5-8-9(6-2)11-12-10(8)7(3)4/h7-12H,5-6H2,1-4H3/t8-,9+,10+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.718846 |
| Input SMILES | CCC1=NNC(C(C)C)C1=CC |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-8-9(6-2)11-12-10(8)7(3)4/h7-12H,5-6H2,1-4H3/t8-,9+,10+/m1/s1 |
| Total Energy | -497.705894 |
| Entropy | 1.783767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.704949 |
| Standard InChI Key | InChIKey=GCFIQYJYSWKLSC-UTLUCORTSA-N |
| Final Isomeric SMILES | CC[C@@H]1NN[C@@H](C(C)C)[C@@H]1CC |
| SMILES | CC[C@@H]1NN[C@H]([C@@H]1CC)C(C)C |
| Gibbs energy | -497.758132 |
| Thermal correction to Energy | 0.301161 |
| Thermal correction to Enthalpy | 0.302105 |
| Thermal correction to Gibbs energy | 0.248923 |
