Molecule SMILES: NC1=NC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 2.0768, 1.86064, 0.9818
Dipole moment mu (Debye): 4.6856
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1082.3201
Zero-point vibrational energy (Hartree): 0.090154
Internal energy at 0 K (Hartree): -494.070402
Internal energy at 298.15 K (Hartree): -494.063024
Enthalpy at 298.15 K (Hartree): -494.06208
Free energy at 298.15 K (Hartree): -494.102326
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1347.46890097
Atomization energy at 298.15 K (kcal/mol): -1354.392835276
Atomization enthalpy at 298.15 K (kcal/mol): -1361.503767264
Atomization free energy at 298.15 K (kcal/mol): -1257.266364747