Molecule SMILES: COC(=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.29196, 1.07251, 0.85476
Dipole moment mu (Debye): 2.1117
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1409.2949
Zero-point vibrational energy (Hartree): 0.15638
Internal energy at 0 K (Hartree): -497.316883
Internal energy at 298.15 K (Hartree): -497.305884
Enthalpy at 298.15 K (Hartree): -497.30494
Free energy at 298.15 K (Hartree): -497.354254
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -1770.8159652931
Atomization energy at 298.15 K (kcal/mol): -1780.7996334831
Atomization enthalpy at 298.15 K (kcal/mol): -1791.468541501
Atomization free energy at 298.15 K (kcal/mol): -1644.2436349391