| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C2NC2C1=C |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.76123 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232478 |
| InChI | InChI=1/C9H17N3/c1-4-5(2)8-9(11-8)6-3-10-12-7(4)6/h4-12H,3H2,1-2H3/t4-,5-,6+,7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.376591 |
| Input SMILES | CC1C2NN=CC2C2NC2C1=C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-5(2)8-9(11-8)6-3-10-12-7(4)6/h4-12H,3H2,1-2H3/t4-,5-,6+,7-,8+,9-/m1/s1 |
| Total Energy | -511.367426 |
| Entropy | 1.489888D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.366482 |
| Standard InChI Key | InChIKey=PENAYPIGVICHHA-MSKRCNKPSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H](C)[C@@H]2N[C@@H]2[C@H]3CNN[C@H]13 |
| SMILES | C[C@@H]1[C@@H](C)[C@@H]2N[C@@H]2[C@@H]2[C@@H]1NNC2 |
| Gibbs energy | -511.410903 |
| Thermal correction to Energy | 0.241643 |
| Thermal correction to Enthalpy | 0.242587 |
| Thermal correction to Gibbs energy | 0.198166 |
