Molecule SMILES: NC1=COC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.38305, 1.80134, 1.02688
Dipole moment mu (Debye): 2.3115
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1051.6166
Zero-point vibrational energy (Hartree): 0.102069
Internal energy at 0 K (Hartree): -477.986863
Internal energy at 298.15 K (Hartree): -477.97945
Enthalpy at 298.15 K (Hartree): -477.978505
Free energy at 298.15 K (Hartree): -478.018552
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1443.6515979631
Atomization energy at 298.15 K (kcal/mol): -1451.4427497071
Atomization enthalpy at 298.15 K (kcal/mol): -1459.146050191
Atomization free energy at 298.15 K (kcal/mol): -1346.924223158