Molecule SMILES: Cc1ccc(o1)OC=O
Rotational constants A, B, C (GHz): 5.33067, 0.87691, 0.78326
Dipole moment mu (Debye): 4.0068
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1406.2164
Zero-point vibrational energy (Hartree): 0.111282
Internal energy at 0 K (Hartree): -457.815842
Internal energy at 298.15 K (Hartree): -457.807493
Enthalpy at 298.15 K (Hartree): -457.806549
Free energy at 298.15 K (Hartree): -457.849863
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1593.7693210151
Atomization energy at 298.15 K (kcal/mol): -1601.8623045881
Atomization enthalpy at 298.15 K (kcal/mol): -1610.1592285861
Atomization free energy at 298.15 K (kcal/mol): -1492.0927827271