Molecule SMILES: C(=O)n1nc(nn1)C#N
Rotational constants A, B, C (GHz): 7.32567, 0.94916, 0.84028
Dipole moment mu (Debye): 3.0328
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.3281
LUMO energy (Hartree): -0.1205
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1208.6225
Zero-point vibrational energy (Hartree): 0.054467
Internal energy at 0 K (Hartree): -463.777381
Internal energy at 298.15 K (Hartree): -463.770387
Enthalpy at 298.15 K (Hartree): -463.769443
Free energy at 298.15 K (Hartree): -463.809437
Heat capacity at 298.15 K (cal/mol K): 23.804
Atomization energy at 0 K (kcal/mol): -1099.965546172
Atomization energy at 298.15 K (kcal/mol): -1104.464158193
Atomization enthalpy at 298.15 K (kcal/mol): -1109.796102166
Atomization free energy at 298.15 K (kcal/mol): -1029.454869878