Molecule SMILES: CC1=C(F)C(=N)NC=C1
Rotational constants A, B, C (GHz): 2.30147, 1.83178, 1.02645
Dipole moment mu (Debye): 4.6468
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1103.0644
Zero-point vibrational energy (Hartree): 0.124866
Internal energy at 0 K (Hartree): -442.077119
Internal energy at 298.15 K (Hartree): -442.069046
Enthalpy at 298.15 K (Hartree): -442.068102
Free energy at 298.15 K (Hartree): -442.109798
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1636.621283116
Atomization energy at 298.15 K (kcal/mol): -1645.7760119171
Atomization enthalpy at 298.15 K (kcal/mol): -1654.6659319201
Atomization free energy at 298.15 K (kcal/mol): -1527.4002041211