Molecule SMILES: O=C(CC1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.50958, 1.2458, 0.97458
Dipole moment mu (Debye): 1.8711
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1225.0254
Zero-point vibrational energy (Hartree): 0.134246
Internal energy at 0 K (Hartree): -458.926122
Internal energy at 298.15 K (Hartree): -458.917513
Enthalpy at 298.15 K (Hartree): -458.916569
Free energy at 298.15 K (Hartree): -458.960277
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1662.6283936211
Atomization energy at 298.15 K (kcal/mol): -1672.335330342
Atomization enthalpy at 298.15 K (kcal/mol): -1681.81824635
Atomization free energy at 298.15 K (kcal/mol): -1547.6649797671