Molecule SMILES: COc1cccc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.85945, 1.38881, 0.94044
Dipole moment mu (Debye): 4.2365
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1190.261
Zero-point vibrational energy (Hartree): 0.12576
Internal energy at 0 K (Hartree): -437.950021
Internal energy at 298.15 K (Hartree): -437.942142
Enthalpy at 298.15 K (Hartree): -437.941198
Free energy at 298.15 K (Hartree): -437.982685
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1665.6969126311
Atomization energy at 298.15 K (kcal/mol): -1674.9733781781
Atomization enthalpy at 298.15 K (kcal/mol): -1683.863298181
Atomization free energy at 298.15 K (kcal/mol): -1556.431280497