Molecule SMILES: NC1=NC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 2.0351, 1.92238, 0.99006
Dipole moment mu (Debye): 6.845
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1074.1971
Zero-point vibrational energy (Hartree): 0.091167
Internal energy at 0 K (Hartree): -490.25848
Internal energy at 298.15 K (Hartree): -490.251052
Enthalpy at 298.15 K (Hartree): -490.250108
Free energy at 298.15 K (Hartree): -490.290588
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1304.614428833
Atomization energy at 298.15 K (kcal/mol): -1311.50636018
Atomization enthalpy at 298.15 K (kcal/mol): -1318.617292168
Atomization free energy at 298.15 K (kcal/mol): -1214.1671641