| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC12C3CNC1C3NCC2(C)N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.86111 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.28329 |
| InChI | InChI=1/C9H17N3/c1-8(10)4-12-6-5-3-11-7(6)9(5,8)2/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8+,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.69149 |
| Input SMILES | CC12C3CNC1C3NCC2(C)N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H17N3/c1-8(10)4-12-6-5-3-11-7(6)9(5,8)2/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8+,9+/m1/s1 |
| Total Energy | -513.681706 |
| Entropy | 1.499883D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.680762 |
| Standard InChI Key | InChIKey=HIPAKPFJOFZHIX-DFTQBPQZSA-N |
| Final Isomeric SMILES | C[C@]1(N)CN[C@@H]2[C@H]3CN[C@@H]2[C@@]13C |
| SMILES | C[C@]12[C@@H]3CN[C@H]1[C@@H]3NC[C@]2(C)N |
| Gibbs energy | -513.725481 |
| Thermal correction to Energy | 0.293074 |
| Thermal correction to Enthalpy | 0.294018 |
| Thermal correction to Gibbs energy | 0.2493 |
