Molecule SMILES: CC1=NC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 2.00896, 1.85388, 0.96995
Dipole moment mu (Debye): 3.3919
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1121.9182
Zero-point vibrational energy (Hartree): 0.100538
Internal energy at 0 K (Hartree): -478.010775
Internal energy at 298.15 K (Hartree): -478.003099
Enthalpy at 298.15 K (Hartree): -478.002155
Free energy at 298.15 K (Hartree): -478.043294
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1458.6565931711
Atomization energy at 298.15 K (kcal/mol): -1466.2827100481
Atomization enthalpy at 298.15 K (kcal/mol): -1473.986638041
Atomization free energy at 298.15 K (kcal/mol): -1362.450050836