Molecule SMILES: CC(NCC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.696, 0.6943, 0.64045
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1764.3456
Zero-point vibrational energy (Hartree): 0.166608
Internal energy at 0 K (Hartree): -440.301537
Internal energy at 298.15 K (Hartree): -440.290588
Enthalpy at 298.15 K (Hartree): -440.289644
Free energy at 298.15 K (Hartree): -440.339009
Heat capacity at 298.15 K (cal/mol K): 37.431
Atomization energy at 0 K (kcal/mol): -1885.591126447
Atomization energy at 298.15 K (kcal/mol): -1896.4953503401
Atomization enthalpy at 298.15 K (kcal/mol): -1907.757254363
Atomization free energy at 298.15 K (kcal/mol): -1752.600634041