Molecule SMILES: c1nc(c2n1CC2)C#N
Rotational constants A, B, C (GHz): 3.58924, 1.36968, 1.00405
Dipole moment mu (Debye): 7.8927
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1100.8863
Zero-point vibrational energy (Hartree): 0.104105
Internal energy at 0 K (Hartree): -395.748473
Internal energy at 298.15 K (Hartree): -395.741522
Enthalpy at 298.15 K (Hartree): -395.740578
Free energy at 298.15 K (Hartree): -395.780254
Heat capacity at 298.15 K (cal/mol K): 25.671
Atomization energy at 0 K (kcal/mol): -1515.367091537
Atomization energy at 298.15 K (kcal/mol): -1523.448779948
Atomization enthalpy at 298.15 K (kcal/mol): -1531.152707941
Atomization free energy at 298.15 K (kcal/mol): -1418.8141642341