Molecule SMILES: OCC(CO)C(O)C=O
Rotational constants A, B, C (GHz): 2.6663, 0.99018, 0.8264
Dipole moment mu (Debye): 3.3074
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1398.3106
Zero-point vibrational energy (Hartree): 0.156576
Internal energy at 0 K (Hartree): -497.292165
Internal energy at 298.15 K (Hartree): -497.281945
Enthalpy at 298.15 K (Hartree): -497.281001
Free energy at 298.15 K (Hartree): -497.327762
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1755.3051978311
Atomization energy at 298.15 K (kcal/mol): -1765.777695532
Atomization enthalpy at 298.15 K (kcal/mol): -1776.4466035501
Atomization free energy at 298.15 K (kcal/mol): -1627.6196665111