Molecule SMILES: CC(O)COCC1CO1
Rotational constants A, B, C (GHz): 3.87032, 0.67873, 0.6531
Dipole moment mu (Debye): 3.603
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1796.6971
Zero-point vibrational energy (Hartree): 0.179971
Internal energy at 0 K (Hartree): -461.325868
Internal energy at 298.15 K (Hartree): -461.315601
Enthalpy at 298.15 K (Hartree): -461.314657
Free energy at 298.15 K (Hartree): -461.362581
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1912.7873665071
Atomization energy at 298.15 K (kcal/mol): -1925.008104282
Atomization enthalpy at 298.15 K (kcal/mol): -1936.86300431
Atomization free energy at 298.15 K (kcal/mol): -1772.687197131