Molecule SMILES: O=COCC1CC2OC12
Rotational constants A, B, C (GHz): 4.53542, 0.82248, 0.79227
Dipole moment mu (Debye): 3.8696
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1428.1441
Zero-point vibrational energy (Hartree): 0.134808
Internal energy at 0 K (Hartree): -458.937655
Internal energy at 298.15 K (Hartree): -458.929302
Enthalpy at 298.15 K (Hartree): -458.928358
Free energy at 298.15 K (Hartree): -458.972162
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1669.8654549181
Atomization energy at 298.15 K (kcal/mol): -1679.7330339431
Atomization enthalpy at 298.15 K (kcal/mol): -1689.215949951
Atomization free energy at 298.15 K (kcal/mol): -1555.1229242321