Molecule SMILES: CC(O)C(=O)NC(N)=O
Rotational constants A, B, C (GHz): 3.43215, 0.92716, 0.76294
Dipole moment mu (Debye): 6.0503
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1451.4647
Zero-point vibrational energy (Hartree): 0.134346
Internal energy at 0 K (Hartree): -492.34808
Internal energy at 298.15 K (Hartree): -492.338172
Enthalpy at 298.15 K (Hartree): -492.337228
Free energy at 298.15 K (Hartree): -492.383957
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1629.859873641
Atomization energy at 298.15 K (kcal/mol): -1638.750421153
Atomization enthalpy at 298.15 K (kcal/mol): -1648.233337161
Atomization free energy at 298.15 K (kcal/mol): -1515.3608164471