Molecule SMILES: CC(=O)CC(C)(O)C=O
Rotational constants A, B, C (GHz): 2.38982, 1.26104, 1.12998
Dipole moment mu (Debye): 2.8495
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1205.7865
Zero-point vibrational energy (Hartree): 0.154547
Internal energy at 0 K (Hartree): -460.202533
Internal energy at 298.15 K (Hartree): -460.192232
Enthalpy at 298.15 K (Hartree): -460.191288
Free energy at 298.15 K (Hartree): -460.238037
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -1835.7361639061
Atomization energy at 298.15 K (kcal/mol): -1846.158460887
Atomization enthalpy at 298.15 K (kcal/mol): -1856.827368905
Atomization free energy at 298.15 K (kcal/mol): -1708.248297921