Molecule SMILES: FC1=NC(=N)C=CN1
Rotational constants A, B, C (GHz): 3.88414, 1.97094, 1.30748
Dipole moment mu (Debye): 5.369
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 832.6137
Zero-point vibrational energy (Hartree): 0.085898
Internal energy at 0 K (Hartree): -418.847108
Internal energy at 298.15 K (Hartree): -418.840846
Enthalpy at 298.15 K (Hartree): -418.839902
Free energy at 298.15 K (Hartree): -418.877634
Heat capacity at 298.15 K (cal/mol K): 23.588
Atomization energy at 0 K (kcal/mol): -1247.873810035
Atomization energy at 298.15 K (kcal/mol): -1254.609491641
Atomization enthalpy at 298.15 K (kcal/mol): -1261.128055133
Atomization free energy at 298.15 K (kcal/mol): -1166.177158307