Molecule SMILES: COCCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.58644, 0.67324, 0.59353
Dipole moment mu (Debye): 2.0857
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1823.3242
Zero-point vibrational energy (Hartree): 0.144712
Internal energy at 0 K (Hartree): -476.260848
Internal energy at 298.15 K (Hartree): -476.250391
Enthalpy at 298.15 K (Hartree): -476.249447
Free energy at 298.15 K (Hartree): -476.297782
Heat capacity at 298.15 K (cal/mol K): 35.616
Atomization energy at 0 K (kcal/mol): -1723.7251798971
Atomization energy at 298.15 K (kcal/mol): -1733.160405221
Atomization enthalpy at 298.15 K (kcal/mol): -1743.236317234
Atomization free energy at 298.15 K (kcal/mol): -1603.512025749