Molecule SMILES: CO
Rotational constants A, B, C (GHz): 127.83497, 24.85872, 23.97872
Dipole moment mu (Debye): 1.5258
Isotropic polarizability alpha (Bohr^3): 16.97
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 83.794
Zero-point vibrational energy (Hartree): 0.051208
Internal energy at 0 K (Hartree): -115.679136
Internal energy at 298.15 K (Hartree): -115.675816
Enthalpy at 298.15 K (Hartree): -115.674872
Free energy at 298.15 K (Hartree): -115.701876
Heat capacity at 298.15 K (cal/mol K): 8.751
Atomization energy at 0 K (kcal/mol): -481.106757737
Atomization energy at 298.15 K (kcal/mol): -484.35537183
Atomization enthalpy at 298.15 K (kcal/mol): -487.319724346
Atomization free energy at 298.15 K (kcal/mol): -450.124128371