Molecule SMILES: CN=C1NN=C(F)C=C1
Rotational constants A, B, C (GHz): 4.83082, 1.03589, 0.85758
Dipole moment mu (Debye): 0.1948
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1258.1536
Zero-point vibrational energy (Hartree): 0.112912
Internal energy at 0 K (Hartree): -458.098388
Internal energy at 298.15 K (Hartree): -458.090606
Enthalpy at 298.15 K (Hartree): -458.089661
Free energy at 298.15 K (Hartree): -458.130797
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1501.363600693
Atomization energy at 298.15 K (kcal/mol): -1509.81175436
Atomization enthalpy at 298.15 K (kcal/mol): -1518.108050849
Atomization free energy at 298.15 K (kcal/mol): -1398.350468235