Molecule SMILES: OCC(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.63175, 1.57412, 1.05818
Dipole moment mu (Debye): 2.4202
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1075.5418
Zero-point vibrational energy (Hartree): 0.127783
Internal energy at 0 K (Hartree): -458.014739
Internal energy at 298.15 K (Hartree): -458.00565
Enthalpy at 298.15 K (Hartree): -458.004706
Free energy at 298.15 K (Hartree): -458.048815
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1485.4085568591
Atomization energy at 298.15 K (kcal/mol): -1493.924481498
Atomization enthalpy at 298.15 K (kcal/mol): -1502.81502901
Atomization free energy at 298.15 K (kcal/mol): -1379.266664527