Molecule SMILES: CC(O)C1=CC=CO1
Rotational constants A, B, C (GHz): 4.48905, 1.4155, 1.37294
Dipole moment mu (Debye): 1.4923
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 961.6343
Zero-point vibrational energy (Hartree): 0.130589
Internal energy at 0 K (Hartree): -383.768433
Internal energy at 298.15 K (Hartree): -383.760721
Enthalpy at 298.15 K (Hartree): -383.759777
Free energy at 298.15 K (Hartree): -383.800821
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1604.2010306311
Atomization energy at 298.15 K (kcal/mol): -1613.582290181
Atomization enthalpy at 298.15 K (kcal/mol): -1622.472837693
Atomization free energy at 298.15 K (kcal/mol): -1497.511950451