| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2=NC3(C)C(N)C3N12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86434 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229616 |
| InChI | InChI=1/C9H17N3/c1-5-3-4-6-11-9(2)7(10)8(9)12(5)6/h5-8,11H,3-4,10H2,1-2H3/t5-,6-,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.42684 |
| Input SMILES | CC1C=CC2=NC3(C)C(N)C3N12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-3-4-6-11-9(2)7(10)8(9)12(5)6/h5-8,11H,3-4,10H2,1-2H3/t5-,6-,7-,8+,9-/m0/s1 |
| Total Energy | -511.416705 |
| Entropy | 1.545833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.415761 |
| Standard InChI Key | InChIKey=JXERDHHQCRJQDU-XRBOHMRVSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@@]3(C)[C@@H](N)[C@H]3N12 |
| SMILES | C[C@H]1CC[C@@H]2[N@]1[C@@H]1[C@@H]([C@@]1(N2)C)N |
| Gibbs energy | -511.46185 |
| Thermal correction to Energy | 0.239751 |
| Thermal correction to Enthalpy | 0.240695 |
| Thermal correction to Gibbs energy | 0.194607 |
