| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2C1C1=C2C=NN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.70926 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231511 |
| InChI | InChI=1/C9H17N3/c1-5-4-12(2)9-6-3-10-11-8(6)7(5)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.378611 |
| Input SMILES | CC1CN(C)C2C1C1=C2C=NN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-4-12(2)9-6-3-10-11-8(6)7(5)9/h5-11H,3-4H2,1-2H3/t5-,6+,7+,8-,9-/m0/s1 |
| Total Energy | -511.368937 |
| Entropy | 1.536542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.367993 |
| Standard InChI Key | InChIKey=CFTFHNZDIIJWEZ-ABRLLLAPSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C)[C@H]2[C@@H]3CNN[C@@H]3[C@@H]12 |
| SMILES | C[C@H]1CN([C@@H]2[C@H]1[C@H]1NNC[C@@H]21)C |
| Gibbs energy | -511.413805 |
| Thermal correction to Energy | 0.241185 |
| Thermal correction to Enthalpy | 0.242129 |
| Thermal correction to Gibbs energy | 0.196317 |
