Molecule SMILES: COc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 5.06595, 1.37936, 1.0917
Dipole moment mu (Debye): 2.1848
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1032.7932
Zero-point vibrational energy (Hartree): 0.118538
Internal energy at 0 K (Hartree): -399.81409
Internal energy at 298.15 K (Hartree): -399.805888
Enthalpy at 298.15 K (Hartree): -399.804944
Free energy at 298.15 K (Hartree): -399.846642
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1484.2470377001
Atomization energy at 298.15 K (kcal/mol): -1492.4316375871
Atomization enthalpy at 298.15 K (kcal/mol): -1500.729189094
Atomization free energy at 298.15 K (kcal/mol): -1384.038242963