Molecule SMILES: NC1=NC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.23284, 1.47377, 1.01229
Dipole moment mu (Debye): 3.9584
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1035.8594
Zero-point vibrational energy (Hartree): 0.077788
Internal energy at 0 K (Hartree): -510.083983
Internal energy at 298.15 K (Hartree): -510.076783
Enthalpy at 298.15 K (Hartree): -510.075839
Free energy at 298.15 K (Hartree): -510.115812
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1207.386929355
Atomization energy at 298.15 K (kcal/mol): -1213.53338001
Atomization enthalpy at 298.15 K (kcal/mol): -1220.051315993
Atomization free energy at 298.15 K (kcal/mol): -1123.502153744