Molecule SMILES: OC1C2OC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.53709, 1.7999, 1.22885
Dipole moment mu (Debye): 2.6196
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 975.9893
Zero-point vibrational energy (Hartree): 0.111262
Internal energy at 0 K (Hartree): -494.889881
Internal energy at 298.15 K (Hartree): -494.881881
Enthalpy at 298.15 K (Hartree): -494.880937
Free energy at 298.15 K (Hartree): -494.922342
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1503.5536071031
Atomization energy at 298.15 K (kcal/mol): -1511.864963808
Atomization enthalpy at 298.15 K (kcal/mol): -1520.161887806
Atomization free energy at 298.15 K (kcal/mol): -1400.6421311031