| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)n(c(=O)n2CC=C)CC=C)C |
| Molar mass | 242.14191 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45209 |
| Number of basis functions | 306 |
| Zero Point Vibrational Energy | 0.324034 |
| InChI | InChI=1/C15H18N2O/c1-5-7-16-13-10-11(3)9-12(4)14(13)17(8-6-2)15(16)18/h5-6,9-10H,1-2,7-8H2,3-4H3 |
| Number of occupied orbitals | 65 |
| Energy at 0K | -761.938598 |
| Input SMILES | C=CCn1c(=O)n(c2c1c(C)cc(c2)C)CC=C |
| Number of orbitals | 306 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C15H18N2O/c1-5-7-16-13-10-11(3)9-12(4)14(13)17(8-6-2)15(16)18/h5-6,9-10H,1-2,7-8H2,3-4H3 |
| Total Energy | -761.921517 |
| Entropy | 2.165957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -761.920573 |
| Standard InChI Key | InChIKey=MIRSHXFBZCXFKN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2[C]([CH]1)N(CC=C)C(=O)N2CC=C |
| SMILES | C=CCN1[C]2[C]([CH][C]([CH][C]2N(C1=O)CC=C)C)C |
| Gibbs energy | -761.985151 |
| Thermal correction to Energy | 0.341114 |
| Thermal correction to Enthalpy | 0.342059 |
| Thermal correction to Gibbs energy | 0.277481 |
