Molecule SMILES: C1=C(C(=O)NC1=O)CO
Rotational constants A, B, C (GHz): 2.57119, 1.3427, 0.8869
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1204.6593
Zero-point vibrational energy (Hartree): 0.100871
Internal energy at 0 K (Hartree): -473.894718
Internal energy at 298.15 K (Hartree): -473.886495
Enthalpy at 298.15 K (Hartree): -473.885551
Free energy at 298.15 K (Hartree): -473.928051
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1494.6605495551
Atomization energy at 298.15 K (kcal/mol): -1501.9434190091
Atomization enthalpy at 298.15 K (kcal/mol): -1509.6473470021
Atomization free energy at 298.15 K (kcal/mol): -1398.9296590421