Molecule SMILES: C1=C(C(=O)C(=O)N1)C=O
Rotational constants A, B, C (GHz): 3.48528, 1.30525, 0.94961
Dipole moment mu (Debye): 7.1986
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.1147
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 1107.9777
Zero-point vibrational energy (Hartree): 0.07708
Internal energy at 0 K (Hartree): -472.680683
Internal energy at 298.15 K (Hartree): -472.673088
Enthalpy at 298.15 K (Hartree): -472.672144
Free energy at 298.15 K (Hartree): -472.713213
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1360.694280654
Atomization energy at 298.15 K (kcal/mol): -1366.594120272
Atomization enthalpy at 298.15 K (kcal/mol): -1373.112056255
Atomization free energy at 298.15 K (kcal/mol): -1277.830462186