Molecule SMILES: CC1=NOC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.44344, 1.74526, 1.02446
Dipole moment mu (Debye): 1.2373
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1065.476
Zero-point vibrational energy (Hartree): 0.100006
Internal energy at 0 K (Hartree): -477.946386
Internal energy at 298.15 K (Hartree): -477.938755
Enthalpy at 298.15 K (Hartree): -477.93781
Free energy at 298.15 K (Hartree): -477.978587
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1418.2519161701
Atomization energy at 298.15 K (kcal/mol): -1425.906270952
Atomization enthalpy at 298.15 K (kcal/mol): -1433.609571436
Atomization free energy at 298.15 K (kcal/mol): -1321.8458259731