Molecule SMILES: FC1=COC=NC1=N
Rotational constants A, B, C (GHz): 3.37127, 2.37874, 1.39467
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 56.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 776.9825
Zero-point vibrational energy (Hartree): 0.073317
Internal energy at 0 K (Hartree): -438.697132
Internal energy at 298.15 K (Hartree): -438.691135
Enthalpy at 298.15 K (Hartree): -438.690191
Free energy at 298.15 K (Hartree): -438.727484
Heat capacity at 298.15 K (cal/mol K): 22.241
Atomization energy at 0 K (kcal/mol): -1166.0334587461
Atomization energy at 298.15 K (kcal/mol): -1172.046877493
Atomization enthalpy at 298.15 K (kcal/mol): -1177.9724449801
Atomization free energy at 298.15 K (kcal/mol): -1090.965184585