Molecule SMILES: NC1=C(F)C=COC1=N
Rotational constants A, B, C (GHz): 2.38725, 1.83991, 1.04012
Dipole moment mu (Debye): 1.8363
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1041.0363
Zero-point vibrational energy (Hartree): 0.101421
Internal energy at 0 K (Hartree): -478.002274
Internal energy at 298.15 K (Hartree): -477.99476
Enthalpy at 298.15 K (Hartree): -477.993816
Free energy at 298.15 K (Hartree): -478.034054
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1453.322139162
Atomization energy at 298.15 K (kcal/mol): -1461.049912497
Atomization enthalpy at 298.15 K (kcal/mol): -1468.75384049
Atomization free energy at 298.15 K (kcal/mol): -1356.6518676761