| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C)N=C(C)CC1N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.82463 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303406 |
| InChI | InChI=1/C9H21N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.855138 |
| Input SMILES | CC1CCN(C)N=C(C)CC1N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1 |
| Total Energy | -514.842923 |
| Entropy | 1.685259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.841979 |
| Standard InChI Key | InChIKey=RABHSYGYKDUZPQ-DJLDLDEBSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](N)[C@@H](C)CCN(C)N1 |
| SMILES | C[C@H]1NN(C)CC[C@@H]([C@@H](C1)N)C |
| Gibbs energy | -514.892225 |
| Thermal correction to Energy | 0.31562 |
| Thermal correction to Enthalpy | 0.316564 |
| Thermal correction to Gibbs energy | 0.266318 |
