| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NCC2CC2(C#C)C(=N)N1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.76395 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203119 |
| InChI | InChI=1/C9H19N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.24292 |
| Input SMILES | CC1=NCC2CC2(C#C)C(=N)N1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| Total Energy | -510.232496 |
| Entropy | 1.582861D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.231552 |
| Standard InChI Key | InChIKey=VHJMAUUWXWURAP-XGEHTFHBSA-N |
| Final Isomeric SMILES | CC[C@]12C[C@H]1CN[C@@H](C)N[C@@H]2N |
| SMILES | CC[C@@]12C[C@H]2CN[C@H](N[C@@H]1N)C |
| Gibbs energy | -510.278745 |
| Thermal correction to Energy | 0.213542 |
| Thermal correction to Enthalpy | 0.214487 |
| Thermal correction to Gibbs energy | 0.167294 |
