Molecule SMILES: O=CC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 3.82122, 0.79658, 0.68881
Dipole moment mu (Debye): 2.8086
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1555.1363
Zero-point vibrational energy (Hartree): 0.109589
Internal energy at 0 K (Hartree): -494.896481
Internal energy at 298.15 K (Hartree): -494.887435
Enthalpy at 298.15 K (Hartree): -494.886491
Free energy at 298.15 K (Hartree): -494.932507
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1507.6951665031
Atomization energy at 298.15 K (kcal/mol): -1515.350148794
Atomization enthalpy at 298.15 K (kcal/mol): -1523.647072792
Atomization free energy at 298.15 K (kcal/mol): -1407.020760088