Molecule SMILES: c1c(nc([nH]1)C=O)C#N
Rotational constants A, B, C (GHz): 4.55001, 0.99859, 0.81887
Dipole moment mu (Debye): 7.6569
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1263.9066
Zero-point vibrational energy (Hartree): 0.078959
Internal energy at 0 K (Hartree): -431.724684
Internal energy at 298.15 K (Hartree): -431.717383
Enthalpy at 298.15 K (Hartree): -431.716439
Free energy at 298.15 K (Hartree): -431.756958
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1364.1060470871
Atomization energy at 298.15 K (kcal/mol): -1370.190374351
Atomization enthalpy at 298.15 K (kcal/mol): -1376.708310334
Atomization free energy at 298.15 K (kcal/mol): -1280.977419821