Molecule SMILES: NC1=C(F)OC=NC1=N
Rotational constants A, B, C (GHz): 2.45496, 1.86975, 1.06271
Dipole moment mu (Debye): 1.8563
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1009.1358
Zero-point vibrational energy (Hartree): 0.090365
Internal energy at 0 K (Hartree): -494.052561
Internal energy at 298.15 K (Hartree): -494.045233
Enthalpy at 298.15 K (Hartree): -494.044289
Free energy at 298.15 K (Hartree): -494.084314
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1336.2735129011
Atomization energy at 298.15 K (kcal/mol): -1343.228822657
Atomization enthalpy at 298.15 K (kcal/mol): -1350.339754645
Atomization free energy at 298.15 K (kcal/mol): -1245.963672639