Molecule SMILES: FC1=NC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.04246, 1.93996, 0.99494
Dipole moment mu (Debye): 5.158
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1048.2494
Zero-point vibrational energy (Hartree): 0.079367
Internal energy at 0 K (Hartree): -510.164941
Internal energy at 298.15 K (Hartree): -510.157892
Enthalpy at 298.15 K (Hartree): -510.156948
Free energy at 298.15 K (Hartree): -510.19687
Heat capacity at 298.15 K (cal/mol K): 26.205
Atomization energy at 0 K (kcal/mol): -1258.188802977
Atomization energy at 298.15 K (kcal/mol): -1264.430007491
Atomization enthalpy at 298.15 K (kcal/mol): -1270.947943474
Atomization free energy at 298.15 K (kcal/mol): -1174.366778266