Molecule SMILES: CC1=C(F)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.29389, 1.83588, 1.02629
Dipole moment mu (Debye): 6.208
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1102.2028
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -442.071014
Internal energy at 298.15 K (Hartree): -442.062828
Enthalpy at 298.15 K (Hartree): -442.061884
Free energy at 298.15 K (Hartree): -442.103683
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1632.790340671
Atomization energy at 298.15 K (kcal/mol): -1641.8741609551
Atomization enthalpy at 298.15 K (kcal/mol): -1650.7640809581
Atomization free energy at 298.15 K (kcal/mol): -1523.562986586