| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC(N)CNCC(=C)C1N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.69946 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280748 |
| InChI | InChI=1/C9H21N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.699886 |
| Input SMILES | CC1=CC(N)CNCC(=C)C1N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H21N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1 |
| Total Energy | -513.68829 |
| Entropy | 1.645179D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.687346 |
| Standard InChI Key | InChIKey=NQFUAYFXAWKTTA-BGZDPUMWSA-N |
| Final Isomeric SMILES | C[C@@H]1CNC[C@H](N)C[C@@H](C)[C@@H]1N |
| SMILES | N[C@H]1CNC[C@H]([C@H]([C@@H](C1)C)N)C |
| Gibbs energy | -513.736397 |
| Thermal correction to Energy | 0.292344 |
| Thermal correction to Enthalpy | 0.293288 |
| Thermal correction to Gibbs energy | 0.244236 |
