Molecule SMILES: OCC1C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.1674, 1.5367, 1.095
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1111.5915
Zero-point vibrational energy (Hartree): 0.134333
Internal energy at 0 K (Hartree): -496.084905
Internal energy at 298.15 K (Hartree): -496.075754
Enthalpy at 298.15 K (Hartree): -496.07481
Free energy at 298.15 K (Hartree): -496.118716
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1625.5903024051
Atomization energy at 298.15 K (kcal/mol): -1634.9565017391
Atomization enthalpy at 298.15 K (kcal/mol): -1644.4394177471
Atomization free energy at 298.15 K (kcal/mol): -1510.155001783