Molecule SMILES: CC1=NOC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.23451, 1.3588, 0.96247
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1122.7671
Zero-point vibrational energy (Hartree): 0.099819
Internal energy at 0 K (Hartree): -477.95611
Internal energy at 298.15 K (Hartree): -477.948466
Enthalpy at 298.15 K (Hartree): -477.947522
Free energy at 298.15 K (Hartree): -477.988411
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1424.3538136861
Atomization energy at 298.15 K (kcal/mol): -1432.0000108511
Atomization enthalpy at 298.15 K (kcal/mol): -1439.703938844
Atomization free energy at 298.15 K (kcal/mol): -1328.010474389