Molecule SMILES: C(CC(=O)CO)CO
Rotational constants A, B, C (GHz): 7.66072, 0.69728, 0.65162
Dipole moment mu (Debye): 5.0421
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1655.8439
Zero-point vibrational energy (Hartree): 0.150256
Internal energy at 0 K (Hartree): -422.076368
Internal energy at 298.15 K (Hartree): -422.066272
Enthalpy at 298.15 K (Hartree): -422.065328
Free energy at 298.15 K (Hartree): -422.112923
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1660.4145418691
Atomization energy at 298.15 K (kcal/mol): -1670.076297942
Atomization enthalpy at 298.15 K (kcal/mol): -1680.152837464
Atomization free energy at 298.15 K (kcal/mol): -1542.7133062481