Molecule SMILES: c1c(cncc1F)C#N
Rotational constants A, B, C (GHz): 3.52121, 1.19369, 0.89148
Dipole moment mu (Debye): 2.7328
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1152.0742
Zero-point vibrational energy (Hartree): 0.079133
Internal energy at 0 K (Hartree): -439.700989
Internal energy at 298.15 K (Hartree): -439.694237
Enthalpy at 298.15 K (Hartree): -439.693292
Free energy at 298.15 K (Hartree): -439.732503
Heat capacity at 298.15 K (cal/mol K): 25.076
Atomization energy at 0 K (kcal/mol): -1401.281562774
Atomization energy at 298.15 K (kcal/mol): -1407.711019988
Atomization enthalpy at 298.15 K (kcal/mol): -1414.228328462
Atomization free energy at 298.15 K (kcal/mol): -1318.0713593381