| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2NC(C)(C)C=CC2=N1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30788 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254714 |
| InChI | InChI=1/C9H19N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.584519 |
| Input SMILES | CC1CN2NC(C)(C)C=CC2=N1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1 |
| Total Energy | -512.574036 |
| Entropy | 1.574979D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.573091 |
| Standard InChI Key | InChIKey=GGTOCUDZFYSHOI-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NC(C)(C)CC[C@H]2N1 |
| SMILES | C[C@H]1C[N@]2[C@H](N1)CCC(N2)(C)C |
| Gibbs energy | -512.620049 |
| Thermal correction to Energy | 0.265197 |
| Thermal correction to Enthalpy | 0.266141 |
| Thermal correction to Gibbs energy | 0.219184 |
