| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC(NC(=N)C#C)=CC1N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77535 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.201807 |
| InChI | InChI=1/C9H21N3/c1-3-9(11)12-7-4-6(2)8(10)5-7/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.239934 |
| Input SMILES | CC1=CC(NC(=N)C#C)=CC1N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-9(11)12-7-4-6(2)8(10)5-7/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m1/s1 |
| Total Energy | -510.228346 |
| Entropy | 1.717726D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.227402 |
| Standard InChI Key | InChIKey=FYGLRYKFKGONRT-XAVMHZPKSA-N |
| Final Isomeric SMILES | CC[C@@H](N)N[C@H]1C[C@@H](C)[C@H](N)C1 |
| SMILES | CC[C@H](N[C@@H]1C[C@H]([C@@H](C1)C)N)N |
| Gibbs energy | -510.278616 |
| Thermal correction to Energy | 0.213394 |
| Thermal correction to Enthalpy | 0.214339 |
| Thermal correction to Gibbs energy | 0.163125 |
