Molecule SMILES: C1COC(O1)(CO)CO
Rotational constants A, B, C (GHz): 2.21504, 1.59539, 1.22162
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1090.6716
Zero-point vibrational energy (Hartree): 0.158905
Internal energy at 0 K (Hartree): -497.288339
Internal energy at 298.15 K (Hartree): -497.279246
Enthalpy at 298.15 K (Hartree): -497.278302
Free energy at 298.15 K (Hartree): -497.322261
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1752.9043483971
Atomization energy at 298.15 K (kcal/mol): -1764.0840487411
Atomization enthalpy at 298.15 K (kcal/mol): -1774.7529567591
Atomization free energy at 298.15 K (kcal/mol): -1624.1677395021