Molecule SMILES: OCC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 3.16195, 1.0982, 0.93114
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1259.5462
Zero-point vibrational energy (Hartree): 0.134223
Internal energy at 0 K (Hartree): -496.079491
Internal energy at 298.15 K (Hartree): -496.070551
Enthalpy at 298.15 K (Hartree): -496.069607
Free energy at 298.15 K (Hartree): -496.114203
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1622.1929686791
Atomization energy at 298.15 K (kcal/mol): -1631.691572412
Atomization enthalpy at 298.15 K (kcal/mol): -1641.17448842
Atomization free energy at 298.15 K (kcal/mol): -1507.3230536661