| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C2C3CNC3C=C12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.0377 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231902 |
| InChI | InChI=1/C9H17N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6+,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.423709 |
| Input SMILES | CC1NC(=N)C2C3CNC3C=C12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6+,7+,8-,9+/m1/s1 |
| Total Energy | -511.41414 |
| Entropy | 1.531981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.413196 |
| Standard InChI Key | InChIKey=VCQQWUVFJKRGJY-RMTJWAOWSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)[C@H]2[C@H]3CN[C@H]3C[C@@H]12 |
| SMILES | C[C@H]1N[C@@H]([C@@H]2[C@H]1C[C@H]1[C@@H]2CN1)N |
| Gibbs energy | -511.458872 |
| Thermal correction to Energy | 0.241471 |
| Thermal correction to Enthalpy | 0.242415 |
| Thermal correction to Gibbs energy | 0.196739 |
