Molecule SMILES: NC1=CN=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.22437, 1.43898, 0.99586
Dipole moment mu (Debye): 5.7046
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1072.0952
Zero-point vibrational energy (Hartree): 0.089238
Internal energy at 0 K (Hartree): -494.052669
Internal energy at 298.15 K (Hartree): -494.045182
Enthalpy at 298.15 K (Hartree): -494.044238
Free energy at 298.15 K (Hartree): -494.084691
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1336.341283873
Atomization energy at 298.15 K (kcal/mol): -1343.196819698
Atomization enthalpy at 298.15 K (kcal/mol): -1350.3077516861
Atomization free energy at 298.15 K (kcal/mol): -1246.200243532