Molecule SMILES: CC(CC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.23275, 0.8548, 0.75703
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1472.7634
Zero-point vibrational energy (Hartree): 0.131212
Internal energy at 0 K (Hartree): -458.990243
Internal energy at 298.15 K (Hartree): -458.980047
Enthalpy at 298.15 K (Hartree): -458.979102
Free energy at 298.15 K (Hartree): -459.027238
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1702.8648982101
Atomization energy at 298.15 K (kcal/mol): -1711.575978148
Atomization enthalpy at 298.15 K (kcal/mol): -1721.0582666471
Atomization free energy at 298.15 K (kcal/mol): -1589.683609916