Molecule SMILES: COc1ccc[nH]c1=O
Rotational constants A, B, C (GHz): 2.70504, 1.54739, 0.99053
Dipole moment mu (Debye): 4.0408
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1145.0793
Zero-point vibrational energy (Hartree): 0.126214
Internal energy at 0 K (Hartree): -437.945227
Internal energy at 298.15 K (Hartree): -437.937481
Enthalpy at 298.15 K (Hartree): -437.936536
Free energy at 298.15 K (Hartree): -437.977533
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1662.6886344851
Atomization energy at 298.15 K (kcal/mol): -1672.048558729
Atomization enthalpy at 298.15 K (kcal/mol): -1680.937851223
Atomization free energy at 298.15 K (kcal/mol): -1553.1983541291