Molecule SMILES: c1c(nc[nH]c1=O)C#N
Rotational constants A, B, C (GHz): 3.75424, 1.23396, 0.92871
Dipole moment mu (Debye): 4.6854
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1127.8807
Zero-point vibrational energy (Hartree): 0.080364
Internal energy at 0 K (Hartree): -431.745095
Internal energy at 298.15 K (Hartree): -431.738228
Enthalpy at 298.15 K (Hartree): -431.737283
Free energy at 298.15 K (Hartree): -431.77674
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1376.914133286
Atomization energy at 298.15 K (kcal/mol): -1383.270799456
Atomization enthalpy at 298.15 K (kcal/mol): -1389.78810793
Atomization free energy at 298.15 K (kcal/mol): -1293.390802859