Molecule SMILES: C(C=O)N=COCC=O
Rotational constants A, B, C (GHz): 11.09611, 0.43868, 0.43428
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 2345.2128
Zero-point vibrational energy (Hartree): 0.119051
Internal energy at 0 K (Hartree): -475.018436
Internal energy at 298.15 K (Hartree): -475.008234
Enthalpy at 298.15 K (Hartree): -475.007289
Free energy at 298.15 K (Hartree): -475.056834
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1571.9520881031
Atomization energy at 298.15 K (kcal/mol): -1579.770222734
Atomization enthalpy at 298.15 K (kcal/mol): -1588.659515228
Atomization free energy at 298.15 K (kcal/mol): -1466.028568903