Molecule SMILES: O=CCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 4.06936, 0.92085, 0.77857
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1370.6349
Zero-point vibrational energy (Hartree): 0.110985
Internal energy at 0 K (Hartree): -494.942781
Internal energy at 298.15 K (Hartree): -494.934415
Enthalpy at 298.15 K (Hartree): -494.933471
Free energy at 298.15 K (Hartree): -494.97759
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1536.7488332031
Atomization energy at 298.15 K (kcal/mol): -1544.8305216141
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1274456121
Atomization free energy at 298.15 K (kcal/mol): -1435.310748335