Molecule SMILES: C1=CC(=O)N(C1=O)C=O
Rotational constants A, B, C (GHz): 2.44316, 1.88038, 1.06257
Dipole moment mu (Debye): 4.3354
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1145
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1006.469
Zero-point vibrational energy (Hartree): 0.07756
Internal energy at 0 K (Hartree): -472.707893
Internal energy at 298.15 K (Hartree): -472.700573
Enthalpy at 298.15 K (Hartree): -472.699629
Free energy at 298.15 K (Hartree): -472.740118
Heat capacity at 298.15 K (cal/mol K): 26.043
Atomization energy at 0 K (kcal/mol): -1377.7688005441
Atomization energy at 298.15 K (kcal/mol): -1383.841205137
Atomization enthalpy at 298.15 K (kcal/mol): -1390.35914112
Atomization free energy at 298.15 K (kcal/mol): -1294.713591831