Molecule SMILES: CC(=O)c1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 4.20076, 1.02464, 0.82799
Dipole moment mu (Debye): 2.9442
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1321.0188
Zero-point vibrational energy (Hartree): 0.123874
Internal energy at 0 K (Hartree): -437.943172
Internal energy at 298.15 K (Hartree): -437.934442
Enthalpy at 298.15 K (Hartree): -437.933498
Free energy at 298.15 K (Hartree): -437.97673
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1661.3991034901
Atomization energy at 298.15 K (kcal/mol): -1670.141558878
Atomization enthalpy at 298.15 K (kcal/mol): -1679.031478881
Atomization free energy at 298.15 K (kcal/mol): -1552.6944644021