Molecule SMILES: c1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 7.08663, 1.97225, 1.59693
Dipole moment mu (Debye): 2.1981
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 749.0718
Zero-point vibrational energy (Hartree): 0.115349
Internal energy at 0 K (Hartree): -324.605411
Internal energy at 298.15 K (Hartree): -324.598887
Enthalpy at 298.15 K (Hartree): -324.597943
Free energy at 298.15 K (Hartree): -324.636004
Heat capacity at 298.15 K (cal/mol K): 24.059
Atomization energy at 0 K (kcal/mol): -1393.8229908
Atomization energy at 298.15 K (kcal/mol): -1402.171998045
Atomization enthalpy at 298.15 K (kcal/mol): -1409.877181056
Atomization free energy at 298.15 K (kcal/mol): -1301.768048009