Molecule SMILES: c1c(cn2c1CC2)C#N
Rotational constants A, B, C (GHz): 6.43911, 1.02358, 0.89321
Dipole moment mu (Debye): 7.1288
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1231.4312
Zero-point vibrational energy (Hartree): 0.115488
Internal energy at 0 K (Hartree): -379.695487
Internal energy at 298.15 K (Hartree): -379.688277
Enthalpy at 298.15 K (Hartree): -379.687333
Free energy at 298.15 K (Hartree): -379.727454
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1630.722071007
Atomization energy at 298.15 K (kcal/mol): -1639.5304148401
Atomization enthalpy at 298.15 K (kcal/mol): -1647.827338838
Atomization free energy at 298.15 K (kcal/mol): -1527.908486411