Molecule SMILES: FC1=CNC(=N)N=C1
Rotational constants A, B, C (GHz): 5.74216, 1.56438, 1.22944
Dipole moment mu (Debye): 2.9856
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 872.1918
Zero-point vibrational energy (Hartree): 0.085662
Internal energy at 0 K (Hartree): -418.832567
Internal energy at 298.15 K (Hartree): -418.826356
Enthalpy at 298.15 K (Hartree): -418.825412
Free energy at 298.15 K (Hartree): -418.863124
Heat capacity at 298.15 K (cal/mol K): 23.5
Atomization energy at 0 K (kcal/mol): -1238.749201666
Atomization energy at 298.15 K (kcal/mol): -1245.516886231
Atomization enthalpy at 298.15 K (kcal/mol): -1252.035449723
Atomization free energy at 298.15 K (kcal/mol): -1157.072002717