Molecule SMILES: c1cncc(c1N)C#N
Rotational constants A, B, C (GHz): 3.02609, 1.53391, 1.01816
Dipole moment mu (Debye): 4.5604
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1074.9234
Zero-point vibrational energy (Hartree): 0.103991
Internal energy at 0 K (Hartree): -395.812764
Internal energy at 298.15 K (Hartree): -395.805261
Enthalpy at 298.15 K (Hartree): -395.804317
Free energy at 298.15 K (Hartree): -395.84465
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1555.710272656
Atomization energy at 298.15 K (kcal/mol): -1563.445576099
Atomization enthalpy at 298.15 K (kcal/mol): -1571.149504092
Atomization free energy at 298.15 K (kcal/mol): -1459.223233798