Molecule SMILES: OC1=NC(=N)C=C(F)N1
Rotational constants A, B, C (GHz): 2.03056, 1.83187, 0.96305
Dipole moment mu (Debye): 4.5556
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1091.8218
Zero-point vibrational energy (Hartree): 0.090403
Internal energy at 0 K (Hartree): -494.078398
Internal energy at 298.15 K (Hartree): -494.071047
Enthalpy at 298.15 K (Hartree): -494.070103
Free energy at 298.15 K (Hartree): -494.110376
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1352.486462934
Atomization energy at 298.15 K (kcal/mol): -1359.427339983
Atomization enthalpy at 298.15 K (kcal/mol): -1366.538271971
Atomization free energy at 298.15 K (kcal/mol): -1262.317812197