Molecule SMILES: CN=C1ON=C(F)N=C1
Rotational constants A, B, C (GHz): 5.05144, 1.07409, 0.89064
Dipole moment mu (Debye): 1.6294
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1194.6575
Zero-point vibrational energy (Hartree): 0.087487
Internal energy at 0 K (Hartree): -493.992589
Internal energy at 298.15 K (Hartree): -493.984819
Enthalpy at 298.15 K (Hartree): -493.983875
Free energy at 298.15 K (Hartree): -494.025759
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1298.640543153
Atomization energy at 298.15 K (kcal/mol): -1305.318493931
Atomization enthalpy at 298.15 K (kcal/mol): -1312.429425919
Atomization free energy at 298.15 K (kcal/mol): -1209.219883144