Molecule SMILES: FC1=NOC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.24375, 1.46754, 1.01041
Dipole moment mu (Debye): 0.7889
Isotropic polarizability alpha (Bohr^3): 63.0
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1041.364
Zero-point vibrational energy (Hartree): 0.077696
Internal energy at 0 K (Hartree): -510.067953
Internal energy at 298.15 K (Hartree): -510.060762
Enthalpy at 298.15 K (Hartree): -510.059818
Free energy at 298.15 K (Hartree): -510.100078
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1197.327960085
Atomization energy at 298.15 K (kcal/mol): -1203.480058321
Atomization enthalpy at 298.15 K (kcal/mol): -1209.997994304
Atomization free energy at 298.15 K (kcal/mol): -1113.628927138