Molecule SMILES: c1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 7.36199, 2.06799, 1.64156
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 715.2911
Zero-point vibrational energy (Hartree): 0.103891
Internal energy at 0 K (Hartree): -340.667317
Internal energy at 298.15 K (Hartree): -340.660909
Enthalpy at 298.15 K (Hartree): -340.659965
Free energy at 298.15 K (Hartree): -340.697997
Heat capacity at 298.15 K (cal/mol K): 22.855
Atomization energy at 0 K (kcal/mol): -1284.06539161
Atomization energy at 298.15 K (kcal/mol): -1291.598009646
Atomization enthalpy at 298.15 K (kcal/mol): -1298.710196652
Atomization free energy at 298.15 K (kcal/mol): -1198.442416069