Molecule SMILES: C(CO)C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.61198, 0.69553, 0.61117
Dipole moment mu (Debye): 2.6981
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1739.9705
Zero-point vibrational energy (Hartree): 0.131339
Internal energy at 0 K (Hartree): -496.106632
Internal energy at 298.15 K (Hartree): -496.095993
Enthalpy at 298.15 K (Hartree): -496.095049
Free energy at 298.15 K (Hartree): -496.143915
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1639.2241904481
Atomization energy at 298.15 K (kcal/mol): -1647.65665639
Atomization enthalpy at 298.15 K (kcal/mol): -1657.139572398
Atomization free energy at 298.15 K (kcal/mol): -1525.967601074