Molecule SMILES: NC1=CC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.27115, 1.39629, 0.97924
Dipole moment mu (Debye): 3.9042
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1087.145
Zero-point vibrational energy (Hartree): 0.089149
Internal energy at 0 K (Hartree): -494.007717
Internal energy at 298.15 K (Hartree): -494.000221
Enthalpy at 298.15 K (Hartree): -493.999277
Free energy at 298.15 K (Hartree): -494.039664
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1308.133499305
Atomization energy at 298.15 K (kcal/mol): -1314.983387549
Atomization enthalpy at 298.15 K (kcal/mol): -1322.094319537
Atomization free energy at 298.15 K (kcal/mol): -1217.945395789