Molecule SMILES: CC(=O)C(CO)CC=O
Rotational constants A, B, C (GHz): 2.49352, 1.08052, 0.84541
Dipole moment mu (Debye): 2.3517
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1380.6521
Zero-point vibrational energy (Hartree): 0.155689
Internal energy at 0 K (Hartree): -460.190421
Internal energy at 298.15 K (Hartree): -460.180215
Enthalpy at 298.15 K (Hartree): -460.179271
Free energy at 298.15 K (Hartree): -460.226476
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1828.1357748981
Atomization energy at 298.15 K (kcal/mol): -1838.617685234
Atomization enthalpy at 298.15 K (kcal/mol): -1849.2865932521
Atomization free energy at 298.15 K (kcal/mol): -1700.993666372