Molecule SMILES: OC1(C=O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.17476, 1.12619, 1.07885
Dipole moment mu (Debye): 3.3894
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1094.8566
Zero-point vibrational energy (Hartree): 0.099607
Internal energy at 0 K (Hartree): -473.814474
Internal energy at 298.15 K (Hartree): -473.806745
Enthalpy at 298.15 K (Hartree): -473.805801
Free energy at 298.15 K (Hartree): -473.846898
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1444.3067173591
Atomization energy at 298.15 K (kcal/mol): -1451.899576259
Atomization enthalpy at 298.15 K (kcal/mol): -1459.603504252
Atomization free energy at 298.15 K (kcal/mol): -1348.005421165