Molecule SMILES: OC1=CC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 1.96841, 1.87384, 0.96176
Dipole moment mu (Debye): 5.8631
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1095.6417
Zero-point vibrational energy (Hartree): 0.089815
Internal energy at 0 K (Hartree): -494.067297
Internal energy at 298.15 K (Hartree): -494.059822
Enthalpy at 298.15 K (Hartree): -494.058878
Free energy at 298.15 K (Hartree): -494.099306
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1345.520485525
Atomization energy at 298.15 K (kcal/mol): -1352.3835514581
Atomization enthalpy at 298.15 K (kcal/mol): -1359.4944834461
Atomization free energy at 298.15 K (kcal/mol): -1255.371287567