| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2N3CC(C)(C3)CC2=NN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.53892 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.230881 |
| InChI | InChI=1/C9H17N3/c1-6-8-7(11-10-6)3-9(2)4-12(8)5-9/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.422619 |
| Input SMILES | CC1=C2N3CC(C)(C3)CC2=NN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-7(11-10-6)3-9(2)4-12(8)5-9/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8-/m0/s1 |
| Total Energy | -511.413012 |
| Entropy | 1.514506D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.412068 |
| Standard InChI Key | InChIKey=CXNKPUXEADUZHW-FXQIFTODSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]2CC3(C)CN(C3)[C@@H]12 |
| SMILES | C[C@@H]1NN[C@@H]2[C@H]1[N@@]1C[C@](C2)(C1)C |
| Gibbs energy | -511.457223 |
| Thermal correction to Energy | 0.240488 |
| Thermal correction to Enthalpy | 0.241432 |
| Thermal correction to Gibbs energy | 0.196276 |
