| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C#N)N(CC#N)C(=N)N1 |
| Molar mass | 161.07015 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47985 |
| Number of basis functions | 194 |
| Zero Point Vibrational Energy | 0.152492 |
| InChI | InChI=1/C7H19N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h5-7,11H,2-4,8-10H2,1H3/t5-,6+,7+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -541.215012 |
| Input SMILES | CC1=C(C#N)N(CC#N)C(=N)N1 |
| Number of orbitals | 194 |
| Number of virtual orbitals | 152 |
| Standard InChI | InChI=1S/C7H19N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h5-7,11H,2-4,8-10H2,1H3/t5-,6+,7+/m1/s1 |
| Total Energy | -541.203986 |
| Entropy | 1.665739D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -541.203042 |
| Standard InChI Key | InChIKey=RQMBHESEIDZZGM-VQVTYTSYSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)N(CCN)[C@H]1CN |
| SMILES | NCCN1[C@@H](N)N[C@@H]([C@@H]1CN)C |
| Gibbs energy | -541.252706 |
| Thermal correction to Energy | 0.163517 |
| Thermal correction to Enthalpy | 0.164462 |
| Thermal correction to Gibbs energy | 0.114798 |
