Molecule SMILES: COc1ccccc1O
Rotational constants A, B, C (GHz): 2.62113, 1.5574, 0.98305
Dipole moment mu (Debye): 2.5577
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1166.0707
Zero-point vibrational energy (Hartree): 0.137358
Internal energy at 0 K (Hartree): -421.888615
Internal energy at 298.15 K (Hartree): -421.880643
Enthalpy at 298.15 K (Hartree): -421.879698
Free energy at 298.15 K (Hartree): -421.921144
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1775.7682663211
Atomization energy at 298.15 K (kcal/mol): -1785.8755537841
Atomization enthalpy at 298.15 K (kcal/mol): -1795.357842283
Atomization free energy at 298.15 K (kcal/mol): -1660.0405465051