Molecule SMILES: FC1=CN=COC1=N
Rotational constants A, B, C (GHz): 3.37131, 2.40377, 1.40324
Dipole moment mu (Debye): 2.1669
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 773.7829
Zero-point vibrational energy (Hartree): 0.072942
Internal energy at 0 K (Hartree): -438.704439
Internal energy at 298.15 K (Hartree): -438.698412
Enthalpy at 298.15 K (Hartree): -438.697468
Free energy at 298.15 K (Hartree): -438.734773
Heat capacity at 298.15 K (cal/mol K): 22.357
Atomization energy at 0 K (kcal/mol): -1170.618667009
Atomization energy at 298.15 K (kcal/mol): -1176.6132604861
Atomization enthalpy at 298.15 K (kcal/mol): -1182.538827973
Atomization free energy at 298.15 K (kcal/mol): -1095.539097686