Molecule SMILES: NC1=NC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.26243, 1.43205, 0.99556
Dipole moment mu (Debye): 0.9539
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1065.0019
Zero-point vibrational energy (Hartree): 0.089657
Internal energy at 0 K (Hartree): -494.059587
Internal energy at 298.15 K (Hartree): -494.052165
Enthalpy at 298.15 K (Hartree): -494.051221
Free energy at 298.15 K (Hartree): -494.09145
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1340.682391135
Atomization energy at 298.15 K (kcal/mol): -1347.578715045
Atomization enthalpy at 298.15 K (kcal/mol): -1354.6896470331
Atomization free energy at 298.15 K (kcal/mol): -1250.441576863