| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=O)C)/[C@H]1C[C@H]2CC[C@@H]1C2 |
| Molar mass | 194.14191 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.68395 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.302159 |
| InChI | InChI=1/C11H18N2O/c1-7(12-13-8(2)14)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,13,14)/b12-7+/t9-,10+,11+/m0/s1/f/h13H |
| Number of occupied orbitals | 53 |
| Energy at 0K | -610.460425 |
| Input SMILES | CC(=O)N/N=C(/[C@H]1C[C@@H]2C[C@H]1CC2)\C |
| Number of orbitals | 246 |
| Number of virtual orbitals | 193 |
| Standard InChI | InChI=1S/C11H18N2O/c1-7(12-13-8(2)14)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,13,14)/b12-7+/t9-,10+,11+/m0/s1 |
| Total Energy | -610.447018 |
| Entropy | 1.889284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -610.446074 |
| Standard InChI Key | InChIKey=ZZCMOVIFHMZOHY-CQIVVMBASA-N |
| Final Isomeric SMILES | CC(=O)N\N=C(C)\[C@H]1C[C@H]2CC[C@@H]1C2 |
| SMILES | CC(=O)N/N=C(/[C@H]1C[C@@H]2C[C@H]1CC2)\C |
| Gibbs energy | -610.502403 |
| Thermal correction to Energy | 0.315566 |
| Thermal correction to Enthalpy | 0.31651 |
| Thermal correction to Gibbs energy | 0.260181 |
