Molecule SMILES: COc1nc(co1)C=O
Rotational constants A, B, C (GHz): 5.59824, 0.94413, 0.81206
Dipole moment mu (Debye): 6.0951
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1328.869
Zero-point vibrational energy (Hartree): 0.100258
Internal energy at 0 K (Hartree): -473.851425
Internal energy at 298.15 K (Hartree): -473.843297
Enthalpy at 298.15 K (Hartree): -473.842353
Free energy at 298.15 K (Hartree): -473.884938
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1467.4938024181
Atomization energy at 298.15 K (kcal/mol): -1474.8362852271
Atomization enthalpy at 298.15 K (kcal/mol): -1482.54021322
Atomization free energy at 298.15 K (kcal/mol): -1371.875863525