Molecule SMILES: COc1nc(no1)C=O
Rotational constants A, B, C (GHz): 7.13377, 0.90613, 0.80814
Dipole moment mu (Debye): 4.7165
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1320.2958
Zero-point vibrational energy (Hartree): 0.08821
Internal energy at 0 K (Hartree): -489.877194
Internal energy at 298.15 K (Hartree): -489.869144
Enthalpy at 298.15 K (Hartree): -489.868199
Free energy at 298.15 K (Hartree): -489.910579
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1335.059910495
Atomization energy at 298.15 K (kcal/mol): -1341.5621587531
Atomization enthalpy at 298.15 K (kcal/mol): -1348.672463232
Atomization free energy at 298.15 K (kcal/mol): -1245.739024417