Molecule SMILES: c1[nH]nc(n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.78417, 1.2802, 0.95658
Dipole moment mu (Debye): 6.8662
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2996
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1092.1963
Zero-point vibrational energy (Hartree): 0.067812
Internal energy at 0 K (Hartree): -447.76056
Internal energy at 298.15 K (Hartree): -447.753451
Enthalpy at 298.15 K (Hartree): -447.752507
Free energy at 298.15 K (Hartree): -447.792999
Heat capacity at 298.15 K (cal/mol K): 24.587
Atomization energy at 0 K (kcal/mol): -1238.014388627
Atomization energy at 298.15 K (kcal/mol): -1243.330017366
Atomization enthalpy at 298.15 K (kcal/mol): -1249.254957344
Atomization free energy at 298.15 K (kcal/mol): -1161.3666743131