Molecule SMILES: C1C(=O)NC(=O)N1C=O
Rotational constants A, B, C (GHz): 3.69211, 1.25049, 0.93964
Dipole moment mu (Debye): 3.0286
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1125.5838
Zero-point vibrational energy (Hartree): 0.089981
Internal energy at 0 K (Hartree): -489.983848
Internal energy at 298.15 K (Hartree): -489.976204
Enthalpy at 298.15 K (Hartree): -489.97526
Free energy at 298.15 K (Hartree): -490.016641
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1401.9862553811
Atomization energy at 298.15 K (kcal/mol): -1408.743272293
Atomization enthalpy at 298.15 K (kcal/mol): -1415.854204281
Atomization free energy at 298.15 K (kcal/mol): -1312.293883975