Molecule SMILES: C(C(CO)(CO)O)O
Rotational constants A, B, C (GHz): 2.36927, 1.74431, 1.45048
Dipole moment mu (Debye): 2.3405
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 961.1545
Zero-point vibrational energy (Hartree): 0.152152
Internal energy at 0 K (Hartree): -459.195626
Internal energy at 298.15 K (Hartree): -459.186219
Enthalpy at 298.15 K (Hartree): -459.185274
Free energy at 298.15 K (Hartree): -459.229854
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1598.5741574281
Atomization energy at 298.15 K (kcal/mol): -1608.667639693
Atomization enthalpy at 298.15 K (kcal/mol): -1618.743551706
Atomization free energy at 298.15 K (kcal/mol): -1479.156684692