| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC2C3C4C1C2CN34 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.42435 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.21003 |
| InChI | InChI=1/C9H15N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h4-11H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,12-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.270313 |
| Input SMILES | C=C1N=CNC2C3C4C1C2CN34 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h4-11H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,12-/m0/s1 |
| Total Energy | -510.262581 |
| Entropy | 1.397921D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.261637 |
| Standard InChI Key | InChIKey=QAXZHZYYPKVTPV-BCPPEQFHSA-N |
| Final Isomeric SMILES | C[C@@H]1NCN[C@H]2[C@@H]3C[N@@]4[C@H]2[C@@H]4[C@H]13 |
| SMILES | C[C@@H]1NCN[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]2[N@]1C3 |
| Gibbs energy | -510.303316 |
| Thermal correction to Energy | 0.217762 |
| Thermal correction to Enthalpy | 0.218706 |
| Thermal correction to Gibbs energy | 0.177027 |
