Molecule SMILES: NC1=NC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.17896, 1.44284, 0.99241
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1066.246
Zero-point vibrational energy (Hartree): 0.089499
Internal energy at 0 K (Hartree): -494.061446
Internal energy at 298.15 K (Hartree): -494.05391
Enthalpy at 298.15 K (Hartree): -494.052966
Free energy at 298.15 K (Hartree): -494.09353
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1341.848930366
Atomization energy at 298.15 K (kcal/mol): -1348.67371825
Atomization enthalpy at 298.15 K (kcal/mol): -1355.7846502381
Atomization free energy at 298.15 K (kcal/mol): -1251.746795583