Molecule SMILES: C(=O)C(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.00122, 1.66864, 0.98418
Dipole moment mu (Debye): 2.3144
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.1232
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1106.3001
Zero-point vibrational energy (Hartree): 0.074069
Internal energy at 0 K (Hartree): -509.808232
Internal energy at 298.15 K (Hartree): -509.799511
Enthalpy at 298.15 K (Hartree): -509.798566
Free energy at 298.15 K (Hartree): -509.84264
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1304.056573332
Atomization energy at 298.15 K (kcal/mol): -1309.249210307
Atomization enthalpy at 298.15 K (kcal/mol): -1315.766518781
Atomization free energy at 298.15 K (kcal/mol): -1222.115193094