Molecule SMILES: C(COC=O)C(=O)CO
Rotational constants A, B, C (GHz): 6.76169, 0.52563, 0.50446
Dipole moment mu (Debye): 4.1523
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2055.2702
Zero-point vibrational energy (Hartree): 0.131841
Internal energy at 0 K (Hartree): -496.122798
Internal energy at 298.15 K (Hartree): -496.11236
Enthalpy at 298.15 K (Hartree): -496.111416
Free energy at 298.15 K (Hartree): -496.161085
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1649.3685009421
Atomization energy at 298.15 K (kcal/mol): -1657.9270961931
Atomization enthalpy at 298.15 K (kcal/mol): -1667.410012201
Atomization free energy at 298.15 K (kcal/mol): -1536.7419306041