| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1CC1NC1C=C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.55687 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254708 |
| InChI | InChI=1/C9H19N3/c1-3-7-9(12-7)4-8-6(2)10-5-11-8/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.561079 |
| Input SMILES | CC1N=CNC1CC1NC1C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-7-9(12-7)4-8-6(2)10-5-11-8/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| Total Energy | -512.550015 |
| Entropy | 1.676706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.549071 |
| Standard InChI Key | InChIKey=FDGAGUZAMOQZGF-RYPBNFRJSA-N |
| Final Isomeric SMILES | CC[C@@H]1N[C@@H]1C[C@@H]2NCN[C@@H]2C |
| SMILES | CC[C@@H]1N[C@@H]1C[C@@H]1NCN[C@@H]1C |
| Gibbs energy | -512.599062 |
| Thermal correction to Energy | 0.265772 |
| Thermal correction to Enthalpy | 0.266716 |
| Thermal correction to Gibbs energy | 0.216724 |
