Molecule SMILES: COC(=O)C(O)CO
Rotational constants A, B, C (GHz): 3.95432, 1.23676, 1.01041
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1138.4722
Zero-point vibrational energy (Hartree): 0.128614
Internal energy at 0 K (Hartree): -458.037488
Internal energy at 298.15 K (Hartree): -458.028414
Enthalpy at 298.15 K (Hartree): -458.02747
Free energy at 298.15 K (Hartree): -458.071764
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1499.6837591001
Atomization energy at 298.15 K (kcal/mol): -1508.209096374
Atomization enthalpy at 298.15 K (kcal/mol): -1517.099643886
Atomization free energy at 298.15 K (kcal/mol): -1393.667368568