| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C2C3CNC12C=C3 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.9098 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232521 |
| InChI | InChI=1/C9H17N3/c1-5-9-3-2-6(4-11-9)7(9)8(10)12-5/h5-8,11-12H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.423948 |
| Input SMILES | CC1NC(=N)C2C3CNC12C=C3 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-9-3-2-6(4-11-9)7(9)8(10)12-5/h5-8,11-12H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| Total Energy | -511.414862 |
| Entropy | 1.476069D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.413918 |
| Standard InChI Key | InChIKey=AVCNRVFZOFLLRQ-ZEBDFXRSSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](N)[C@@H]2[C@@H]3CC[C@]12NC3 |
| SMILES | N[C@@H]1N[C@@H]([C@]23[C@H]1[C@H](CC2)CN3)C |
| Gibbs energy | -511.457927 |
| Thermal correction to Energy | 0.241607 |
| Thermal correction to Enthalpy | 0.242551 |
| Thermal correction to Gibbs energy | 0.198543 |
