Molecule SMILES: CC1=CNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.05179, 1.41763, 0.97381
Dipole moment mu (Debye): 3.3087
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1142.0044
Zero-point vibrational energy (Hartree): 0.113499
Internal energy at 0 K (Hartree): -458.13784
Internal energy at 298.15 K (Hartree): -458.130079
Enthalpy at 298.15 K (Hartree): -458.129134
Free energy at 298.15 K (Hartree): -458.170142
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1526.120085761
Atomization energy at 298.15 K (kcal/mol): -1534.5814171171
Atomization enthalpy at 298.15 K (kcal/mol): -1542.877713606
Atomization free energy at 298.15 K (kcal/mol): -1423.03980984