Molecule SMILES: CC1=NC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.27916, 1.42629, 1.00013
Dipole moment mu (Debye): 2.0834
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1084.9531
Zero-point vibrational energy (Hartree): 0.088056
Internal energy at 0 K (Hartree): -494.012443
Internal energy at 298.15 K (Hartree): -494.004793
Enthalpy at 298.15 K (Hartree): -494.003848
Free energy at 298.15 K (Hartree): -494.045162
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1311.099106839
Atomization energy at 298.15 K (kcal/mol): -1317.852358697
Atomization enthalpy at 298.15 K (kcal/mol): -1324.962663176
Atomization free energy at 298.15 K (kcal/mol): -1221.395440271