Molecule SMILES: CC(C)(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.07533, 1.56604, 1.36941
Dipole moment mu (Debye): 2.5877
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 980.2126
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -422.090665
Internal energy at 298.15 K (Hartree): -422.081166
Enthalpy at 298.15 K (Hartree): -422.080222
Free energy at 298.15 K (Hartree): -422.124263
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1669.3860380421
Atomization energy at 298.15 K (kcal/mol): -1679.422416988
Atomization enthalpy at 298.15 K (kcal/mol): -1689.49895651
Atomization free energy at 298.15 K (kcal/mol): -1549.829258308