Molecule SMILES: CC(=O)Oc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.93562, 1.05158, 0.87156
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1286.5829
Zero-point vibrational energy (Hartree): 0.124307
Internal energy at 0 K (Hartree): -437.955944
Internal energy at 298.15 K (Hartree): -437.94758
Enthalpy at 298.15 K (Hartree): -437.946635
Free energy at 298.15 K (Hartree): -437.990021
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1669.4136484381
Atomization energy at 298.15 K (kcal/mol): -1678.38577212
Atomization enthalpy at 298.15 K (kcal/mol): -1687.275064614
Atomization free energy at 298.15 K (kcal/mol): -1561.034686521