Molecule SMILES: CC1=CC(=O)OCC1
Rotational constants A, B, C (GHz): 3.55393, 1.78961, 1.23829
Dipole moment mu (Debye): 5.3213
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 958.3815
Zero-point vibrational energy (Hartree): 0.131312
Internal energy at 0 K (Hartree): -383.796884
Internal energy at 298.15 K (Hartree): -383.789545
Enthalpy at 298.15 K (Hartree): -383.7886
Free energy at 298.15 K (Hartree): -383.828479
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1622.05428919
Atomization energy at 298.15 K (kcal/mol): -1631.669609597
Atomization enthalpy at 298.15 K (kcal/mol): -1640.5595296
Atomization free energy at 298.15 K (kcal/mol): -1514.8675943731