Molecule SMILES: CC1=CC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.13842, 1.34184, 0.94549
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1177.3022
Zero-point vibrational energy (Hartree): 0.125278
Internal energy at 0 K (Hartree): -442.085971
Internal energy at 298.15 K (Hartree): -442.078056
Enthalpy at 298.15 K (Hartree): -442.077112
Free energy at 298.15 K (Hartree): -442.118371
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1642.175992784
Atomization energy at 298.15 K (kcal/mol): -1651.4298680071
Atomization enthalpy at 298.15 K (kcal/mol): -1660.31978801
Atomization free energy at 298.15 K (kcal/mol): -1532.7798387781