| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCC#C)NC(=O)/C=C/c1ccccc1 |
| Molar mass | 256.12118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74596 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.304389 |
| InChI | InChI=1/C15H16N2O2/c1-3-11-16-15(19)12(2)17-14(18)10-9-13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H,16,19)(H,17,18)/b10-9+/t12-/m0/s1/f/h16-17H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -835.624557 |
| Input SMILES | C[C@@H](C(=O)NCC#C)NC(=O)/C=C/c1ccccc1 |
| Number of orbitals | 317 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C15H16N2O2/c1-3-11-16-15(19)12(2)17-14(18)10-9-13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H,16,19)(H,17,18)/b10-9+/t12-/m0/s1 |
| Total Energy | -835.606329 |
| Entropy | 2.367131D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -835.605385 |
| Standard InChI Key | InChIKey=QZVZPADIVVZRAA-VMPCVLLUSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)\C=C\[C]1[CH][CH][CH][CH][CH]1)C(=O)NCC#C |
| SMILES | C[C@@H](C(=O)NCC#C)NC(=O)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -835.675961 |
| Thermal correction to Energy | 0.322616 |
| Thermal correction to Enthalpy | 0.32356 |
| Thermal correction to Gibbs energy | 0.252984 |
