Molecule SMILES: OC1C2OCC(O)C12O
Rotational constants A, B, C (GHz): 1.89524, 1.82013, 1.63393
Dipole moment mu (Debye): 3.2179
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 960.4436
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -496.058663
Internal energy at 298.15 K (Hartree): -496.050294
Enthalpy at 298.15 K (Hartree): -496.04935
Free energy at 298.15 K (Hartree): -496.091067
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1609.1232112271
Atomization energy at 298.15 K (kcal/mol): -1618.980122599
Atomization enthalpy at 298.15 K (kcal/mol): -1628.463038607
Atomization free energy at 298.15 K (kcal/mol): -1492.8050054421