Molecule SMILES: CN=c1[nH]cc(o1)C#N
Rotational constants A, B, C (GHz): 3.90274, 1.06955, 0.84391
Dipole moment mu (Debye): 4.2691
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1282.8146
Zero-point vibrational energy (Hartree): 0.10106
Internal energy at 0 K (Hartree): -432.895697
Internal energy at 298.15 K (Hartree): -432.887216
Enthalpy at 298.15 K (Hartree): -432.886272
Free energy at 298.15 K (Hartree): -432.929972
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1471.07562379
Atomization energy at 298.15 K (kcal/mol): -1478.1965959221
Atomization enthalpy at 298.15 K (kcal/mol): -1485.900523915
Atomization free energy at 298.15 K (kcal/mol): -1375.831680261