Molecule SMILES: COc1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 5.95656, 0.82229, 0.73858
Dipole moment mu (Debye): 2.2587
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1516.5051
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -439.099471
Internal energy at 298.15 K (Hartree): -439.090277
Enthalpy at 298.15 K (Hartree): -439.089333
Free energy at 298.15 K (Hartree): -439.133772
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1759.135512767
Atomization energy at 298.15 K (kcal/mol): -1769.3639094671
Atomization enthalpy at 298.15 K (kcal/mol): -1779.43982148
Atomization free energy at 298.15 K (kcal/mol): -1637.5261510941