Molecule SMILES: c1ccc(cc1)OC=O
Rotational constants A, B, C (GHz): 5.01239, 0.9741, 0.83794
Dipole moment mu (Debye): 3.874
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1299.1448
Zero-point vibrational energy (Hartree): 0.114007
Internal energy at 0 K (Hartree): -420.714322
Internal energy at 298.15 K (Hartree): -420.706981
Enthalpy at 298.15 K (Hartree): -420.706037
Free energy at 298.15 K (Hartree): -420.74678
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1666.740460098
Atomization energy at 298.15 K (kcal/mol): -1675.466600252
Atomization enthalpy at 298.15 K (kcal/mol): -1683.76352425
Atomization free energy at 298.15 K (kcal/mol): -1564.339148915