| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2=C(CC1=C)NC(N)=C2 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1887 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.230228 |
| InChI | InChI=1/C9H19N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.45053 |
| Input SMILES | CC1NC2=C(CC1=C)NC(N)=C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,8-,9-/m0/s1 |
| Total Energy | -511.439918 |
| Entropy | 1.595070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.438974 |
| Standard InChI Key | InChIKey=QDGWJOBNDLRFKV-BGKGJTHRSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H]2N[C@H](N)C[C@@H]2N[C@@H]1C |
| SMILES | N[C@H]1N[C@@H]2[C@H](C1)N[C@@H]([C@H](C2)C)C |
| Gibbs energy | -511.486531 |
| Thermal correction to Energy | 0.240839 |
| Thermal correction to Enthalpy | 0.241784 |
| Thermal correction to Gibbs energy | 0.194226 |
