Molecule SMILES: OC1=CN=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.23228, 1.40458, 0.97911
Dipole moment mu (Debye): 3.939
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1077.642
Zero-point vibrational energy (Hartree): 0.090267
Internal energy at 0 K (Hartree): -494.06666
Internal energy at 298.15 K (Hartree): -494.059412
Enthalpy at 298.15 K (Hartree): -494.058468
Free energy at 298.15 K (Hartree): -494.098341
Heat capacity at 298.15 K (cal/mol K): 27.929
Atomization energy at 0 K (kcal/mol): -1345.120762292
Atomization energy at 298.15 K (kcal/mol): -1352.1262727681
Atomization enthalpy at 298.15 K (kcal/mol): -1359.237204756
Atomization free energy at 298.15 K (kcal/mol): -1254.765741382