Molecule SMILES: OCC(O)C(O)CC=O
Rotational constants A, B, C (GHz): 4.11108, 0.7291, 0.64714
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1667.5207
Zero-point vibrational energy (Hartree): 0.155357
Internal energy at 0 K (Hartree): -497.294349
Internal energy at 298.15 K (Hartree): -497.28363
Enthalpy at 298.15 K (Hartree): -497.282686
Free energy at 298.15 K (Hartree): -497.331001
Heat capacity at 298.15 K (cal/mol K): 37.441
Atomization energy at 0 K (kcal/mol): -1756.6756774871
Atomization energy at 298.15 K (kcal/mol): -1766.835048197
Atomization enthalpy at 298.15 K (kcal/mol): -1777.503956215
Atomization free energy at 298.15 K (kcal/mol): -1629.6521681621