Molecule SMILES: c1c(=O)onc(n1)C=O
Rotational constants A, B, C (GHz): 5.33257, 1.09061, 0.90543
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.1346
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1143.8991
Zero-point vibrational energy (Hartree): 0.064408
Internal energy at 0 K (Hartree): -488.66871
Internal energy at 298.15 K (Hartree): -488.661496
Enthalpy at 298.15 K (Hartree): -488.660552
Free energy at 298.15 K (Hartree): -488.701191
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1204.576944053
Atomization energy at 298.15 K (kcal/mol): -1209.826684347
Atomization enthalpy at 298.15 K (kcal/mol): -1215.751624325
Atomization free energy at 298.15 K (kcal/mol): -1128.059751611