Molecule SMILES: c1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 9.91946, 2.01635, 1.67572
Dipole moment mu (Debye): 4.0224
Isotropic polarizability alpha (Bohr^3): 50.77
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 650.1846
Zero-point vibrational energy (Hartree): 0.058518
Internal energy at 0 K (Hartree): -334.429558
Internal energy at 298.15 K (Hartree): -334.424427
Enthalpy at 298.15 K (Hartree): -334.423483
Free energy at 298.15 K (Hartree): -334.458584
Heat capacity at 298.15 K (cal/mol K): 17.891
Atomization energy at 0 K (kcal/mol): -974.679609268
Atomization energy at 298.15 K (kcal/mol): -979.458717812
Atomization enthalpy at 298.15 K (kcal/mol): -984.198920798
Atomization free energy at 298.15 K (kcal/mol): -914.400467219