Molecule SMILES: CC(O)CC1=CC=CO1
Rotational constants A, B, C (GHz): 4.31808, 0.91977, 0.78716
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1453.6016
Zero-point vibrational energy (Hartree): 0.158843
Internal energy at 0 K (Hartree): -423.058386
Internal energy at 298.15 K (Hartree): -423.04938
Enthalpy at 298.15 K (Hartree): -423.048436
Free energy at 298.15 K (Hartree): -423.09321
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1881.9584768461
Atomization energy at 298.15 K (kcal/mol): -1893.1940254911
Atomization enthalpy at 298.15 K (kcal/mol): -1903.862933509
Atomization free energy at 298.15 K (kcal/mol): -1754.2999284131