Molecule SMILES: OC1=CC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.20764, 1.32957, 0.94168
Dipole moment mu (Debye): 6.2286
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1127.4981
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -477.996217
Internal energy at 298.15 K (Hartree): -477.988595
Enthalpy at 298.15 K (Hartree): -477.987651
Free energy at 298.15 K (Hartree): -478.028161
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1449.521317149
Atomization energy at 298.15 K (kcal/mol): -1457.181319512
Atomization enthalpy at 298.15 K (kcal/mol): -1464.885247505
Atomization free energy at 298.15 K (kcal/mol): -1352.953957139