Molecule SMILES: NC1=C(F)ON=CC1=N
Rotational constants A, B, C (GHz): 2.37374, 1.8842, 1.05152
Dipole moment mu (Debye): 1.389
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1018.9743
Zero-point vibrational energy (Hartree): 0.08929
Internal energy at 0 K (Hartree): -493.99878
Internal energy at 298.15 K (Hartree): -493.991352
Enthalpy at 298.15 K (Hartree): -493.990408
Free energy at 298.15 K (Hartree): -494.030595
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1302.525451372
Atomization energy at 298.15 K (kcal/mol): -1309.418010228
Atomization enthalpy at 298.15 K (kcal/mol): -1316.528942216
Atomization free energy at 298.15 K (kcal/mol): -1212.254516668