Molecule SMILES: CC(O)C1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.65585, 1.07262, 0.96842
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1333.5431
Zero-point vibrational energy (Hartree): 0.15505
Internal energy at 0 K (Hartree): -460.157298
Internal energy at 298.15 K (Hartree): -460.14698
Enthalpy at 298.15 K (Hartree): -460.146036
Free energy at 298.15 K (Hartree): -460.193444
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1807.3507942911
Atomization energy at 298.15 K (kcal/mol): -1817.762423619
Atomization enthalpy at 298.15 K (kcal/mol): -1828.431331637
Atomization free energy at 298.15 K (kcal/mol): -1680.265789084