| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC(C)(C)C1=CN |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36338 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.251596 |
| InChI | InChI=1/C9H21N3/c1-4-8-7(5-10)9(2,3)6-11-12-8/h7-8,11-12H,4-6,10H2,1-3H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.561013 |
| Input SMILES | CCC1=NN=CC(C)(C)C1=CN |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-7(5-10)9(2,3)6-11-12-8/h7-8,11-12H,4-6,10H2,1-3H3/t7-,8+/m0/s1 |
| Total Energy | -512.549142 |
| Entropy | 1.674895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.548198 |
| Standard InChI Key | InChIKey=VWUFLGFOMWPEEV-JGVFFNPUSA-N |
| Final Isomeric SMILES | CC[C@H]1NNCC(C)(C)[C@H]1CN |
| SMILES | CC[C@H]1NNCC([C@H]1CN)(C)C |
| Gibbs energy | -512.598135 |
| Thermal correction to Energy | 0.263467 |
| Thermal correction to Enthalpy | 0.264411 |
| Thermal correction to Gibbs energy | 0.214474 |
