| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3CC4NC4C3C2=NN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.33483 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.207066 |
| InChI | InChI=1/C9H15N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.216361 |
| Input SMILES | CC1=C2C3CC4NC4C3C2=NN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9-/m0/s1 |
| Total Energy | -510.207337 |
| Entropy | 1.509643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.206393 |
| Standard InChI Key | InChIKey=JKHQMCGKMFYXOG-XKXQBFNISA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]2[C@H]1[C@H]3C[C@H]4N[C@H]4[C@@H]23 |
| SMILES | C[C@@H]1NN[C@H]2[C@H]1[C@@H]1[C@H]2[C@H]2[C@@H](C1)N2 |
| Gibbs energy | -510.251403 |
| Thermal correction to Energy | 0.21609 |
| Thermal correction to Enthalpy | 0.217034 |
| Thermal correction to Gibbs energy | 0.172024 |
