Molecule SMILES: c1cnc([nH]1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.82158, 1.2563, 0.94549
Dipole moment mu (Debye): 6.4311
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1119.1555
Zero-point vibrational energy (Hartree): 0.079591
Internal energy at 0 K (Hartree): -431.727044
Internal energy at 298.15 K (Hartree): -431.719839
Enthalpy at 298.15 K (Hartree): -431.718895
Free energy at 298.15 K (Hartree): -431.759345
Heat capacity at 298.15 K (cal/mol K): 25.592
Atomization energy at 0 K (kcal/mol): -1365.586968327
Atomization energy at 298.15 K (kcal/mol): -1371.731536455
Atomization enthalpy at 298.15 K (kcal/mol): -1378.249472438
Atomization free energy at 298.15 K (kcal/mol): -1282.475283804