Molecule SMILES: CC(=O)COC(=O)CO
Rotational constants A, B, C (GHz): 4.13684, 0.81918, 0.80388
Dipole moment mu (Debye): 4.3373
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1481.3112
Zero-point vibrational energy (Hartree): 0.131905
Internal energy at 0 K (Hartree): -496.145483
Internal energy at 298.15 K (Hartree): -496.135256
Enthalpy at 298.15 K (Hartree): -496.134312
Free energy at 298.15 K (Hartree): -496.182407
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1663.6035426071
Atomization energy at 298.15 K (kcal/mol): -1672.294542257
Atomization enthalpy at 298.15 K (kcal/mol): -1681.777458265
Atomization free energy at 298.15 K (kcal/mol): -1550.1216775021