Molecule SMILES: OC1=NC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.24254, 1.40128, 0.97844
Dipole moment mu (Debye): 2.3615
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1076.5345
Zero-point vibrational energy (Hartree): 0.091205
Internal energy at 0 K (Hartree): -494.08169
Internal energy at 298.15 K (Hartree): -494.074643
Enthalpy at 298.15 K (Hartree): -494.073699
Free energy at 298.15 K (Hartree): -494.113224
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1354.552222562
Atomization energy at 298.15 K (kcal/mol): -1361.683862347
Atomization enthalpy at 298.15 K (kcal/mol): -1368.794794335
Atomization free energy at 298.15 K (kcal/mol): -1264.104957829