Molecule SMILES: OCC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 3.02916, 1.04304, 1.00618
Dipole moment mu (Debye): 2.5946
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1244.4267
Zero-point vibrational energy (Hartree): 0.133367
Internal energy at 0 K (Hartree): -496.088835
Internal energy at 298.15 K (Hartree): -496.079683
Enthalpy at 298.15 K (Hartree): -496.078738
Free energy at 298.15 K (Hartree): -496.122975
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1628.0564127751
Atomization energy at 298.15 K (kcal/mol): -1637.4219846
Atomization enthalpy at 298.15 K (kcal/mol): -1646.904273099
Atomization free energy at 298.15 K (kcal/mol): -1512.8275626141