Molecule SMILES: OC1C2(O)COC12C=O
Rotational constants A, B, C (GHz): 2.24992, 1.44083, 1.27605
Dipole moment mu (Debye): 4.0652
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1048.9105
Zero-point vibrational energy (Hartree): 0.109643
Internal energy at 0 K (Hartree): -494.844872
Internal energy at 298.15 K (Hartree): -494.836252
Enthalpy at 298.15 K (Hartree): -494.835308
Free energy at 298.15 K (Hartree): -494.878207
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1475.3100545221
Atomization energy at 298.15 K (kcal/mol): -1483.232355647
Atomization enthalpy at 298.15 K (kcal/mol): -1491.529279645
Atomization free energy at 298.15 K (kcal/mol): -1372.9470213881