Molecule SMILES: C(#Cc1n[nH]nn1)C#N
Rotational constants A, B, C (GHz): 10.27879, 0.68839, 0.64518
Dipole moment mu (Debye): 5.362
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1537.8268
Zero-point vibrational energy (Hartree): 0.056318
Internal energy at 0 K (Hartree): -426.611455
Internal energy at 298.15 K (Hartree): -426.604531
Enthalpy at 298.15 K (Hartree): -426.603587
Free energy at 298.15 K (Hartree): -426.643745
Heat capacity at 298.15 K (cal/mol K): 23.817
Atomization energy at 0 K (kcal/mol): -1132.521340601
Atomization energy at 298.15 K (kcal/mol): -1137.064505761
Atomization enthalpy at 298.15 K (kcal/mol): -1142.396449734
Atomization free energy at 298.15 K (kcal/mol): -1062.4135250851