Molecule SMILES: C(=O)C(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.45783, 1.02521, 0.88277
Dipole moment mu (Debye): 5.0154
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.129
HOMO-LUMO gap (Hartree): 0.1216
Electronic spatial extent r2 (Bohr^2): 1245.0637
Zero-point vibrational energy (Hartree): 0.07364
Internal energy at 0 K (Hartree): -509.794062
Internal energy at 298.15 K (Hartree): -509.784735
Enthalpy at 298.15 K (Hartree): -509.783791
Free energy at 298.15 K (Hartree): -509.829761
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1295.1647708021
Atomization energy at 298.15 K (kcal/mol): -1299.977137323
Atomization enthalpy at 298.15 K (kcal/mol): -1306.495073306
Atomization free energy at 298.15 K (kcal/mol): -1214.033504683