Molecule SMILES: FC1=COC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.11194, 1.37349, 0.95291
Dipole moment mu (Debye): 1.9222
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1080.9619
Zero-point vibrational energy (Hartree): 0.076258
Internal energy at 0 K (Hartree): -521.887261
Internal energy at 298.15 K (Hartree): -521.88022
Enthalpy at 298.15 K (Hartree): -521.879276
Free energy at 298.15 K (Hartree): -521.919038
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1296.861555138
Atomization energy at 298.15 K (kcal/mol): -1303.109034742
Atomization enthalpy at 298.15 K (kcal/mol): -1309.626970725
Atomization free energy at 298.15 K (kcal/mol): -1213.699669895