| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2C1CC2(N)CN |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.13893 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.305007 |
| InChI | InChI=1/C9H19N3/c1-6-4-12(2)8-7(6)3-9(8,11)5-10/h6-8H,3-5,10-11H2,1-2H3/t6-,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.857047 |
| Input SMILES | CC1CN(C)C2C1CC2(N)CN |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-4-12(2)8-7(6)3-9(8,11)5-10/h6-8H,3-5,10-11H2,1-2H3/t6-,7-,8+,9-/m0/s1 |
| Total Energy | -514.845158 |
| Entropy | 1.682073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.844214 |
| Standard InChI Key | InChIKey=NSEBLNQQCJATJZ-MAUMQABQSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C)[C@@H]2[C@H]1C[C@]2(N)CN |
| SMILES | CN1C[C@@H]([C@H]2[C@@H]1[C@@](C2)(N)CN)C |
| Gibbs energy | -514.894365 |
| Thermal correction to Energy | 0.316896 |
| Thermal correction to Enthalpy | 0.31784 |
| Thermal correction to Gibbs energy | 0.267689 |
