Molecule SMILES: Cc1cccnc1CO
Rotational constants A, B, C (GHz): 2.70964, 1.45673, 1.0171
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1170.0873
Zero-point vibrational energy (Hartree): 0.149268
Internal energy at 0 K (Hartree): -402.009809
Internal energy at 298.15 K (Hartree): -402.001431
Enthalpy at 298.15 K (Hartree): -402.000487
Free energy at 298.15 K (Hartree): -402.042896
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1839.5476535721
Atomization energy at 298.15 K (kcal/mol): -1850.2887251251
Atomization enthalpy at 298.15 K (kcal/mol): -1860.364637138
Atomization free energy at 298.15 K (kcal/mol): -1717.4325196451