Molecule SMILES: CN=C1C=NNC(F)=C1
Rotational constants A, B, C (GHz): 3.85514, 1.1115, 0.86745
Dipole moment mu (Debye): 2.5324
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1248.2292
Zero-point vibrational energy (Hartree): 0.112535
Internal energy at 0 K (Hartree): -458.088221
Internal energy at 298.15 K (Hartree): -458.080138
Enthalpy at 298.15 K (Hartree): -458.079194
Free energy at 298.15 K (Hartree): -458.121233
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1494.98371669
Atomization energy at 298.15 K (kcal/mol): -1503.242990148
Atomization enthalpy at 298.15 K (kcal/mol): -1511.539914146
Atomization free energy at 298.15 K (kcal/mol): -1392.3489721591