Molecule SMILES: CC(=O)c1c[nH]cc1O
Rotational constants A, B, C (GHz): 2.72853, 1.52929, 0.98602
Dipole moment mu (Debye): 5.0706
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1140.5772
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -437.953775
Internal energy at 298.15 K (Hartree): -437.945538
Enthalpy at 298.15 K (Hartree): -437.944594
Free energy at 298.15 K (Hartree): -437.986863
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1668.0525814171
Atomization energy at 298.15 K (kcal/mol): -1677.1043987421
Atomization enthalpy at 298.15 K (kcal/mol): -1685.994318745
Atomization free energy at 298.15 K (kcal/mol): -1559.053013099