Molecule SMILES: Cc1ccc(o1)CO
Rotational constants A, B, C (GHz): 4.45834, 1.39132, 1.12977
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1054.5722
Zero-point vibrational energy (Hartree): 0.130333
Internal energy at 0 K (Hartree): -383.772959
Internal energy at 298.15 K (Hartree): -383.76494
Enthalpy at 298.15 K (Hartree): -383.763996
Free energy at 298.15 K (Hartree): -383.805815
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1607.0411363651
Atomization energy at 298.15 K (kcal/mol): -1616.2297506521
Atomization enthalpy at 298.15 K (kcal/mol): -1625.120298164
Atomization free energy at 298.15 K (kcal/mol): -1500.6457303971