Molecule SMILES: CC(=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.83891, 1.59645, 1.20942
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 955.0463
Zero-point vibrational energy (Hartree): 0.120054
Internal energy at 0 K (Hartree): -362.733999
Internal energy at 298.15 K (Hartree): -362.726638
Enthalpy at 298.15 K (Hartree): -362.725694
Free energy at 298.15 K (Hartree): -362.766112
Heat capacity at 298.15 K (cal/mol K): 26.806
Atomization energy at 0 K (kcal/mol): -1570.665067144
Atomization energy at 298.15 K (kcal/mol): -1579.378029609
Atomization enthalpy at 298.15 K (kcal/mol): -1587.675581116
Atomization free energy at 298.15 K (kcal/mol): -1470.436819628