Molecule SMILES: NC1=CC(=N)ON=C1F
Rotational constants A, B, C (GHz): 3.2046, 1.41539, 0.98224
Dipole moment mu (Debye): 4.6345
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1083.3043
Zero-point vibrational energy (Hartree): 0.088685
Internal energy at 0 K (Hartree): -494.011558
Internal energy at 298.15 K (Hartree): -494.003994
Enthalpy at 298.15 K (Hartree): -494.00305
Free energy at 298.15 K (Hartree): -494.043586
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1310.543761374
Atomization energy at 298.15 K (kcal/mol): -1317.350979006
Atomization enthalpy at 298.15 K (kcal/mol): -1324.461910994
Atomization free energy at 298.15 K (kcal/mol): -1220.406486087