Molecule SMILES: NC1=NOC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.18831, 1.48975, 1.01707
Dipole moment mu (Debye): 4.823
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1042.9198
Zero-point vibrational energy (Hartree): 0.076901
Internal energy at 0 K (Hartree): -510.065981
Internal energy at 298.15 K (Hartree): -510.058523
Enthalpy at 298.15 K (Hartree): -510.057579
Free energy at 298.15 K (Hartree): -510.098437
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1196.090512337
Atomization energy at 298.15 K (kcal/mol): -1202.07506567
Atomization enthalpy at 298.15 K (kcal/mol): -1208.593001653
Atomization free energy at 298.15 K (kcal/mol): -1112.599184869