| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH+]1CC[C@@H](C1)CN/C(=N/O)/N |
| Molar mass | 201.17154 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.51904 |
| Number of basis functions | 252 |
| Zero Point Vibrational Energy | 0.34382 |
| InChI | InChI=1/C9H21N4O/c1-7(2)13-4-3-8(6-13)5-11-9(10)12-14/h7-8,13-14H,3-6H2,1-2H3,(H3,10,11,12)/t8-/m1/s1/f/h11H,10H2/b12-9+ |
| Number of occupied orbitals | 55 |
| Energy at 0K | -645.092386 |
| Input SMILES | O/N=C(/NC[C@H]1CC[NH+](C1)C(C)C)\N |
| Number of orbitals | 252 |
| Number of virtual orbitals | 197 |
| Standard InChI | InChI=1S/C9H21N4O/c1-7(2)13-4-3-8(6-13)5-11-9(10)12-14/h7-8,13-14H,3-6H2,1-2H3,(H3,10,11,12)/t8-/m1/s1 |
| Total Energy | -645.07755 |
| Entropy | 1.972866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -645.076606 |
| Standard InChI Key | InChIKey=BGAAKTJIHQZVHY-MRVPVSSYSA-N |
| Final Isomeric SMILES | CC(C)[NH]1CC[C@H](CN/C(N)=N/O)C1 |
| SMILES | O/N=C(/NC[C@H]1CC[NH](C1)C(C)C)\N |
| Gibbs energy | -645.135427 |
| Thermal correction to Energy | 0.358656 |
| Thermal correction to Enthalpy | 0.3596 |
| Thermal correction to Gibbs energy | 0.300779 |
