Molecule SMILES: c1cn(c(n1)C#N)C=O
Rotational constants A, B, C (GHz): 2.29644, 1.7667, 0.99852
Dipole moment mu (Debye): 3.0875
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.09
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1062.064
Zero-point vibrational energy (Hartree): 0.079145
Internal energy at 0 K (Hartree): -431.728596
Internal energy at 298.15 K (Hartree): -431.721436
Enthalpy at 298.15 K (Hartree): -431.720492
Free energy at 298.15 K (Hartree): -431.760667
Heat capacity at 298.15 K (cal/mol K): 25.466
Atomization energy at 0 K (kcal/mol): -1366.560862295
Atomization energy at 298.15 K (kcal/mol): -1372.733668328
Atomization enthalpy at 298.15 K (kcal/mol): -1379.251604311
Atomization free energy at 298.15 K (kcal/mol): -1283.3048507021