| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2N=CCC(C#C)C2=N1 |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69862 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.179039 |
| InChI | InChI=1/C9H19N3/c1-3-8-4-5-10-12-6-7(2)11-9(8)12/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.111414 |
| Input SMILES | CC1=CN2N=CCC(C#C)C2=N1 |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-8-4-5-10-12-6-7(2)11-9(8)12/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m1/s1 |
| Total Energy | -509.101835 |
| Entropy | 1.537012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.100891 |
| Standard InChI Key | InChIKey=UKXFEAQZZFARIT-HLTSFMKQSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCNN2C[C@@H](C)N[C@H]12 |
| SMILES | CC[C@@H]1CCN[N@]2[C@@H]1N[C@@H](C2)C |
| Gibbs energy | -509.146717 |
| Thermal correction to Energy | 0.188618 |
| Thermal correction to Enthalpy | 0.189562 |
| Thermal correction to Gibbs energy | 0.143735 |
