Molecule SMILES: OC12C3C1C1C3COC21
Rotational constants A, B, C (GHz): 3.00085, 1.921, 1.61612
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 871.428
Zero-point vibrational energy (Hartree): 0.137836
Internal energy at 0 K (Hartree): -421.770153
Internal energy at 298.15 K (Hartree): -421.763657
Enthalpy at 298.15 K (Hartree): -421.762712
Free energy at 298.15 K (Hartree): -421.800644
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1701.4322951631
Atomization energy at 298.15 K (kcal/mol): -1712.4657859101
Atomization enthalpy at 298.15 K (kcal/mol): -1721.948074409
Atomization free energy at 298.15 K (kcal/mol): -1584.425712005