Molecule SMILES: CC(O)C(O)C(C)CO
Rotational constants A, B, C (GHz): 2.31332, 0.97054, 0.84525
Dipole moment mu (Debye): 1.8285
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1506.9447
Zero-point vibrational energy (Hartree): 0.20232
Internal energy at 0 K (Hartree): -462.554865
Internal energy at 298.15 K (Hartree): -462.543221
Enthalpy at 298.15 K (Hartree): -462.542276
Free energy at 298.15 K (Hartree): -462.591845
Heat capacity at 298.15 K (cal/mol K): 42.22
Atomization energy at 0 K (kcal/mol): -2056.1424250661
Atomization energy at 298.15 K (kcal/mol): -2069.276188436
Atomization enthalpy at 298.15 K (kcal/mol): -2082.316452965
Atomization free energy at 298.15 K (kcal/mol): -1902.838838821