Molecule SMILES: NC1=NOC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.44979, 1.8048, 1.03965
Dipole moment mu (Debye): 0.5821
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1025.4553
Zero-point vibrational energy (Hartree): 0.089312
Internal energy at 0 K (Hartree): -494.005362
Internal energy at 298.15 K (Hartree): -493.9979
Enthalpy at 298.15 K (Hartree): -493.996955
Free energy at 298.15 K (Hartree): -494.037193
Heat capacity at 298.15 K (cal/mol K): 28.535
Atomization energy at 0 K (kcal/mol): -1306.65571561
Atomization energy at 298.15 K (kcal/mol): -1313.52693916
Atomization enthalpy at 298.15 K (kcal/mol): -1320.637243639
Atomization free energy at 298.15 K (kcal/mol): -1216.39482105