| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C=CC1(C)N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.92395 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255898 |
| InChI | InChI=1/C9H19N3/c1-6-8-7(5-11-12-8)3-4-9(6,2)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.552071 |
| Input SMILES | CC1C2NN=CC2C=CC1(C)N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-8-7(5-11-12-8)3-4-9(6,2)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8-,9-/m0/s1 |
| Total Energy | -512.541874 |
| Entropy | 1.544525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.54093 |
| Standard InChI Key | InChIKey=SXSDMCZPNTXLPT-KZVJFYERSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H]2NNC[C@H]2CC[C@]1(C)N |
| SMILES | C[C@H]1[C@@H]2NNC[C@H]2CC[C@]1(C)N |
| Gibbs energy | -512.58698 |
| Thermal correction to Energy | 0.266094 |
| Thermal correction to Enthalpy | 0.267038 |
| Thermal correction to Gibbs energy | 0.220988 |
