Molecule SMILES: Cc1nc(on1)CC#N
Rotational constants A, B, C (GHz): 5.12941, 0.91445, 0.8602
Dipole moment mu (Debye): 3.9572
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2992
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1321.9384
Zero-point vibrational energy (Hartree): 0.100886
Internal energy at 0 K (Hartree): -432.891503
Internal energy at 298.15 K (Hartree): -432.883319
Enthalpy at 298.15 K (Hartree): -432.882375
Free energy at 298.15 K (Hartree): -432.925731
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1468.443851044
Atomization energy at 298.15 K (kcal/mol): -1475.751193349
Atomization enthalpy at 298.15 K (kcal/mol): -1483.455121342
Atomization free energy at 298.15 K (kcal/mol): -1373.170414592