Molecule SMILES: CN=C1NN=C(F)C=N1
Rotational constants A, B, C (GHz): 5.19695, 1.02857, 0.8632
Dipole moment mu (Debye): 0.8799
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1309
Electronic spatial extent r2 (Bohr^2): 1241.0071
Zero-point vibrational energy (Hartree): 0.100812
Internal energy at 0 K (Hartree): -474.144224
Internal energy at 298.15 K (Hartree): -474.136292
Enthalpy at 298.15 K (Hartree): -474.135348
Free energy at 298.15 K (Hartree): -474.177538
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1381.521931873
Atomization energy at 298.15 K (kcal/mol): -1388.986778937
Atomization enthalpy at 298.15 K (kcal/mol): -1396.69070693
Atomization free energy at 298.15 K (kcal/mol): -1285.454069027