Molecule SMILES: c1cc(=O)onc1C=O
Rotational constants A, B, C (GHz): 5.1536, 1.06708, 0.88403
Dipole moment mu (Debye): 5.1728
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.118
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1180.8483
Zero-point vibrational energy (Hartree): 0.076343
Internal energy at 0 K (Hartree): -472.625383
Internal energy at 298.15 K (Hartree): -472.618071
Enthalpy at 298.15 K (Hartree): -472.617127
Free energy at 298.15 K (Hartree): -472.657839
Heat capacity at 298.15 K (cal/mol K): 26.088
Atomization energy at 0 K (kcal/mol): -1325.9930329541
Atomization energy at 298.15 K (kcal/mol): -1332.070457619
Atomization enthalpy at 298.15 K (kcal/mol): -1338.588393602
Atomization free energy at 298.15 K (kcal/mol): -1243.08277882