Molecule SMILES: OC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.3918, 2.34131, 2.12719
Dipole moment mu (Debye): 2.1787
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 699.7462
Zero-point vibrational energy (Hartree): 0.107495
Internal energy at 0 K (Hartree): -419.609618
Internal energy at 298.15 K (Hartree): -419.603505
Enthalpy at 298.15 K (Hartree): -419.602561
Free energy at 298.15 K (Hartree): -419.639548
Heat capacity at 298.15 K (cal/mol K): 24.224
Atomization energy at 0 K (kcal/mol): -1368.2099559471
Atomization energy at 298.15 K (kcal/mol): -1376.816869391
Atomization enthalpy at 298.15 K (kcal/mol): -1384.521424893
Atomization free energy at 298.15 K (kcal/mol): -1273.093396745