Molecule SMILES: COc1nccc(n1)O
Rotational constants A, B, C (GHz): 3.84094, 1.23337, 0.9391
Dipole moment mu (Debye): 0.6213
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1185.6152
Zero-point vibrational energy (Hartree): 0.114686
Internal energy at 0 K (Hartree): -454.018094
Internal energy at 298.15 K (Hartree): -454.010533
Enthalpy at 298.15 K (Hartree): -454.009589
Free energy at 298.15 K (Hartree): -454.050299
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1559.8091614441
Atomization energy at 298.15 K (kcal/mol): -1568.3959946001
Atomization enthalpy at 298.15 K (kcal/mol): -1576.692918598
Atomization free energy at 298.15 K (kcal/mol): -1456.6328766461