Molecule SMILES: COC(C=O)C(O)CO
Rotational constants A, B, C (GHz): 2.11846, 1.08096, 0.85293
Dipole moment mu (Debye): 3.8679
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1408.7545
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -497.282307
Internal energy at 298.15 K (Hartree): -497.271705
Enthalpy at 298.15 K (Hartree): -497.270761
Free energy at 298.15 K (Hartree): -497.318965
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -1749.1192141091
Atomization energy at 298.15 K (kcal/mol): -1759.352003372
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0209113901
Atomization free energy at 298.15 K (kcal/mol): -1622.099469838