Molecule SMILES: COC(=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.4661, 1.07861, 0.87356
Dipole moment mu (Debye): 3.3049
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1280.9115
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -437.961591
Internal energy at 298.15 K (Hartree): -437.953316
Enthalpy at 298.15 K (Hartree): -437.952372
Free energy at 298.15 K (Hartree): -437.995032
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1672.9571917611
Atomization energy at 298.15 K (kcal/mol): -1681.985163744
Atomization enthalpy at 298.15 K (kcal/mol): -1690.875083747
Atomization free energy at 298.15 K (kcal/mol): -1564.17913412