| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C=N)C(=NN1)C1(C)CC1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.51578 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227879 |
| InChI | InChI=1/C9H19N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.439905 |
| Input SMILES | CC1=C(C=N)C(=NN1)C1(C)CC1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+/m0/s1 |
| Total Energy | -511.428536 |
| Entropy | 1.669864D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.427592 |
| Standard InChI Key | InChIKey=QXSFVLMVKCRNKI-XLPZGREQSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]([C@@H]1CN)C2(C)CC2 |
| SMILES | NC[C@@H]1[C@H](C)NN[C@H]1C1(C)CC1 |
| Gibbs energy | -511.477379 |
| Thermal correction to Energy | 0.239248 |
| Thermal correction to Enthalpy | 0.240192 |
| Thermal correction to Gibbs energy | 0.190404 |
