| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2N3CCC4C3C4C2=NN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.07034 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.207952 |
| InChI | InChI=1/C9H15N3/c1-4-8-7(11-10-4)6-5-2-3-12(8)9(5)6/h4-11H,2-3H2,1H3/t4-,5-,6-,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.260059 |
| Input SMILES | CC1=C2N3CCC4C3C4C2=NN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-4-8-7(11-10-4)6-5-2-3-12(8)9(5)6/h4-11H,2-3H2,1H3/t4-,5-,6-,7-,8+,9-/m0/s1 |
| Total Energy | -510.251541 |
| Entropy | 1.452256D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.250597 |
| Standard InChI Key | InChIKey=PMOBDGWGGMFLMQ-WPAQIBSUSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]2[C@@H]3[C@@H]4CC[N@]([C@H]12)[C@H]34 |
| SMILES | C[C@@H]1NN[C@@H]2[C@@H]1[N@]1CC[C@H]3[C@@H]2[C@@H]13 |
| Gibbs energy | -510.293896 |
| Thermal correction to Energy | 0.21647 |
| Thermal correction to Enthalpy | 0.217414 |
| Thermal correction to Gibbs energy | 0.174115 |
