Molecule SMILES: Cc1cncc(n1)CO
Rotational constants A, B, C (GHz): 3.58055, 1.14473, 0.87685
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1293.7379
Zero-point vibrational energy (Hartree): 0.136278
Internal energy at 0 K (Hartree): -418.057469
Internal energy at 298.15 K (Hartree): -418.04869
Enthalpy at 298.15 K (Hartree): -418.047746
Free energy at 298.15 K (Hartree): -418.092037
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1720.8505611681
Atomization energy at 298.15 K (kcal/mol): -1730.4508213591
Atomization enthalpy at 298.15 K (kcal/mol): -1739.933737367
Atomization free energy at 298.15 K (kcal/mol): -1606.042142037