Molecule SMILES: CC(C(N)=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.33148, 1.1645, 0.91482
Dipole moment mu (Debye): 5.1772
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1310.2161
Zero-point vibrational energy (Hartree): 0.144551
Internal energy at 0 K (Hartree): -476.271062
Internal energy at 298.15 K (Hartree): -476.260461
Enthalpy at 298.15 K (Hartree): -476.259516
Free energy at 298.15 K (Hartree): -476.309363
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1730.134556823
Atomization energy at 298.15 K (kcal/mol): -1739.479420851
Atomization enthalpy at 298.15 K (kcal/mol): -1749.554705355
Atomization free energy at 298.15 K (kcal/mol): -1610.779207478