| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C(CC2(N)CC=C)=NN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.38817 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227861 |
| InChI | InChI=1/C9H19N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.379244 |
| Input SMILES | CC1=C2C(CC2(N)CC=C)=NN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Total Energy | -511.367916 |
| Entropy | 1.675365D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.366972 |
| Standard InChI Key | InChIKey=PUWKNDSVFYFBIV-JQCXWYLXSA-N |
| Final Isomeric SMILES | CCC[C@@]1(N)C[C@H]2NN[C@@H](C)[C@@H]12 |
| SMILES | CCC[C@@]1(N)C[C@@H]2[C@H]1[C@H](C)NN2 |
| Gibbs energy | -511.416923 |
| Thermal correction to Energy | 0.239188 |
| Thermal correction to Enthalpy | 0.240132 |
| Thermal correction to Gibbs energy | 0.190181 |
