Molecule SMILES: NC1=NON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.52457, 1.81802, 1.0574
Dipole moment mu (Debye): 2.9045
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 998.8464
Zero-point vibrational energy (Hartree): 0.076812
Internal energy at 0 K (Hartree): -510.021854
Internal energy at 298.15 K (Hartree): -510.014495
Enthalpy at 298.15 K (Hartree): -510.013551
Free energy at 298.15 K (Hartree): -510.053654
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1168.400422694
Atomization energy at 298.15 K (kcal/mol): -1174.447099418
Atomization enthalpy at 298.15 K (kcal/mol): -1180.965035401
Atomization free energy at 298.15 K (kcal/mol): -1084.497449322