Molecule SMILES: CC(=O)C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.42112, 0.96886, 0.84262
Dipole moment mu (Debye): 2.557
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.1115
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 1358.0961
Zero-point vibrational energy (Hartree): 0.107284
Internal energy at 0 K (Hartree): -494.926268
Internal energy at 298.15 K (Hartree): -494.916106
Enthalpy at 298.15 K (Hartree): -494.915162
Free energy at 298.15 K (Hartree): -494.96309
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1526.3867770861
Atomization energy at 298.15 K (kcal/mol): -1533.341459333
Atomization enthalpy at 298.15 K (kcal/mol): -1541.638383331
Atomization free energy at 298.15 K (kcal/mol): -1426.211867835