| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3CCC3CNC2=NN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.05592 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232219 |
| InChI | InChI=1/C9H17N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.448023 |
| Input SMILES | CC1=C2C3CCC3CNC2=NN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m0/s1 |
| Total Energy | -511.438321 |
| Entropy | 1.552541D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.437377 |
| Standard InChI Key | InChIKey=KCRKCZPCMVKDKZ-XRBOHMRVSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@@H]2NC[C@@H]3CC[C@@H]3[C@@H]12 |
| SMILES | C[C@@H]1NN[C@H]2[C@H]1[C@H]1CC[C@H]1CN2 |
| Gibbs energy | -511.483666 |
| Thermal correction to Energy | 0.241921 |
| Thermal correction to Enthalpy | 0.242865 |
| Thermal correction to Gibbs energy | 0.196577 |
