Molecule SMILES: C(C=O)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.00038, 0.76959, 0.68058
Dipole moment mu (Debye): 4.7559
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1567.748
Zero-point vibrational energy (Hartree): 0.110528
Internal energy at 0 K (Hartree): -491.151741
Internal energy at 298.15 K (Hartree): -491.142179
Enthalpy at 298.15 K (Hartree): -491.141235
Free energy at 298.15 K (Hartree): -491.188374
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1506.998004004
Atomization energy at 298.15 K (kcal/mol): -1514.328564142
Atomization enthalpy at 298.15 K (kcal/mol): -1522.62548814
Atomization free energy at 298.15 K (kcal/mol): -1406.344305386