Molecule SMILES: c1c(cncn1)C#N
Rotational constants A, B, C (GHz): 6.06237, 1.59232, 1.26109
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 857.7698
Zero-point vibrational energy (Hartree): 0.07545
Internal energy at 0 K (Hartree): -356.505631
Internal energy at 298.15 K (Hartree): -356.499726
Enthalpy at 298.15 K (Hartree): -356.498782
Free energy at 298.15 K (Hartree): -356.535847
Heat capacity at 298.15 K (cal/mol K): 21.266
Atomization energy at 0 K (kcal/mol): -1267.172221821
Atomization energy at 298.15 K (kcal/mol): -1273.243998905
Atomization enthalpy at 298.15 K (kcal/mol): -1279.169566392
Atomization free energy at 298.15 K (kcal/mol): -1192.13532311