Molecule SMILES: OC1C2C(O)C1(O)C2=O
Rotational constants A, B, C (GHz): 2.42647, 1.47933, 1.42454
Dipole moment mu (Debye): 3.9985
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 982.7395
Zero-point vibrational energy (Hartree): 0.110981
Internal energy at 0 K (Hartree): -494.845582
Internal energy at 298.15 K (Hartree): -494.83743
Enthalpy at 298.15 K (Hartree): -494.836486
Free energy at 298.15 K (Hartree): -494.877818
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1475.7555859121
Atomization energy at 298.15 K (kcal/mol): -1483.971561249
Atomization enthalpy at 298.15 K (kcal/mol): -1492.268485247
Atomization free energy at 298.15 K (kcal/mol): -1372.702920387