| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1NC(=O)C)C)[N+](=O)[O-])C(C)(C)C |
| Molar mass | 264.14739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03387 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.35031 |
| InChI | InChI=1/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17)/f/h15H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -874.827831 |
| Input SMILES | CC(=O)Nc1c(C)cc(c(c1C)[N+](=O)[O-])C(C)(C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17) |
| Total Energy | -874.809198 |
| Entropy | 2.211370D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -874.808253 |
| Standard InChI Key | InChIKey=LSQABBJARYIYBX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([C]([C](C)[C]1NC(C)=O)N([O])[O])C(C)(C)C |
| SMILES | CC(=O)N[C]1[C]([CH][C]([C]([C]1C)[N]([O])[O])C(C)(C)C)C |
| Gibbs energy | -874.874185 |
| Thermal correction to Energy | 0.368944 |
| Thermal correction to Enthalpy | 0.369888 |
| Thermal correction to Gibbs energy | 0.303956 |
