| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2=NN=CC2C2(N)CC12C |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.14762 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228588 |
| InChI | InChI=1/C9H17N3/c1-5-7-6(3-11-12-7)9(10)4-8(5,9)2/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.400278 |
| Input SMILES | CC1C2=NN=CC2C2(N)CC12C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-6(3-11-12-7)9(10)4-8(5,9)2/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7+,8-,9-/m0/s1 |
| Total Energy | -511.389967 |
| Entropy | 1.554352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.389023 |
| Standard InChI Key | InChIKey=YARDZYJZIVYAEM-ABRLLLAPSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@H]2[C@@]3(N)C[C@@]13C |
| SMILES | C[C@H]1[C@H]2NNC[C@H]2[C@@]2([C@@]1(C)C2)N |
| Gibbs energy | -511.435366 |
| Thermal correction to Energy | 0.238899 |
| Thermal correction to Enthalpy | 0.239843 |
| Thermal correction to Gibbs energy | 0.1935 |
