Molecule SMILES: COc1ccc(cc1)O
Rotational constants A, B, C (GHz): 4.91374, 0.98937, 0.82789
Dipole moment mu (Debye): 2.3138
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1343.4961
Zero-point vibrational energy (Hartree): 0.136811
Internal energy at 0 K (Hartree): -421.885129
Internal energy at 298.15 K (Hartree): -421.877024
Enthalpy at 298.15 K (Hartree): -421.876079
Free energy at 298.15 K (Hartree): -421.917768
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1773.5807699471
Atomization energy at 298.15 K (kcal/mol): -1783.6045987131
Atomization enthalpy at 298.15 K (kcal/mol): -1793.086887212
Atomization free energy at 298.15 K (kcal/mol): -1657.9220761211