Molecule SMILES: FC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 4.0565, 1.88366, 1.28634
Dipole moment mu (Debye): 0.719
Isotropic polarizability alpha (Bohr^3): 58.08
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 830.875
Zero-point vibrational energy (Hartree): 0.072146
Internal energy at 0 K (Hartree): -438.65428
Internal energy at 298.15 K (Hartree): -438.648211
Enthalpy at 298.15 K (Hartree): -438.647267
Free energy at 298.15 K (Hartree): -438.68471
Heat capacity at 298.15 K (cal/mol K): 22.609
Atomization energy at 0 K (kcal/mol): -1139.1434430781
Atomization energy at 298.15 K (kcal/mol): -1145.111681177
Atomization enthalpy at 298.15 K (kcal/mol): -1151.037248664
Atomization free energy at 298.15 K (kcal/mol): -1064.124114619