Molecule SMILES: c1cc(=O)occc1=O
Rotational constants A, B, C (GHz): 3.55612, 1.32178, 0.96361
Dipole moment mu (Debye): 0.6416
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1105.4175
Zero-point vibrational energy (Hartree): 0.089932
Internal energy at 0 K (Hartree): -456.612535
Internal energy at 298.15 K (Hartree): -456.6053
Enthalpy at 298.15 K (Hartree): -456.604356
Free energy at 298.15 K (Hartree): -456.64515
Heat capacity at 298.15 K (cal/mol K): 26.351
Atomization energy at 0 K (kcal/mol): -1466.5349686661
Atomization energy at 298.15 K (kcal/mol): -1473.5498917771
Atomization enthalpy at 298.15 K (kcal/mol): -1480.660823765
Atomization free energy at 298.15 K (kcal/mol): -1377.347114496