Molecule SMILES: COC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.99791, 1.11579, 0.95089
Dipole moment mu (Debye): 2.8121
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1270.6982
Zero-point vibrational energy (Hartree): 0.133593
Internal energy at 0 K (Hartree): -496.100159
Internal energy at 298.15 K (Hartree): -496.090662
Enthalpy at 298.15 K (Hartree): -496.089718
Free energy at 298.15 K (Hartree): -496.135465
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1635.1623246911
Atomization energy at 298.15 K (kcal/mol): -1644.311405911
Atomization enthalpy at 298.15 K (kcal/mol): -1653.794321919
Atomization free energy at 298.15 K (kcal/mol): -1520.665150024