| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN(C)CC(C)C1(C)N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.63715 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.301917 |
| InChI | InChI=1/C9H21N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7-8,11H,5-6,10H2,1-4H3/t7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.869414 |
| Input SMILES | CCC1=NN(C)CC(C)C1(C)N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7-8,11H,5-6,10H2,1-4H3/t7-,8+,9+/m1/s1 |
| Total Energy | -514.856748 |
| Entropy | 1.723830D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.855804 |
| Standard InChI Key | InChIKey=OCGYRJUGCUCBFW-VGMNWLOBSA-N |
| Final Isomeric SMILES | CC[C@@H]1NN(C)C[C@@H](C)[C@]1(C)N |
| SMILES | CC[C@@H]1NN(C)C[C@H]([C@]1(C)N)C |
| Gibbs energy | -514.9072 |
| Thermal correction to Energy | 0.314583 |
| Thermal correction to Enthalpy | 0.315528 |
| Thermal correction to Gibbs energy | 0.264131 |
