Molecule SMILES: CCC(O)C(=O)C(C)O
Rotational constants A, B, C (GHz): 2.55819, 0.99217, 0.8241
Dipole moment mu (Debye): 1.8832
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1481.444
Zero-point vibrational energy (Hartree): 0.179088
Internal energy at 0 K (Hartree): -461.386484
Internal energy at 298.15 K (Hartree): -461.375699
Enthalpy at 298.15 K (Hartree): -461.374755
Free energy at 298.15 K (Hartree): -461.422876
Heat capacity at 298.15 K (cal/mol K): 38.895
Atomization energy at 0 K (kcal/mol): -1950.8244520511
Atomization energy at 298.15 K (kcal/mol): -1962.720140164
Atomization enthalpy at 298.15 K (kcal/mol): -1974.575040192
Atomization free energy at 298.15 K (kcal/mol): -1810.522852286