Molecule SMILES: OC1=CC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.17874, 1.36414, 0.95451
Dipole moment mu (Debye): 4.4715
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1114.3236
Zero-point vibrational energy (Hartree): 0.101979
Internal energy at 0 K (Hartree): -478.014374
Internal energy at 298.15 K (Hartree): -478.006952
Enthalpy at 298.15 K (Hartree): -478.006008
Free energy at 298.15 K (Hartree): -478.046125
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1460.914998062
Atomization energy at 298.15 K (kcal/mol): -1468.7005022251
Atomization enthalpy at 298.15 K (kcal/mol): -1476.404430218
Atomization free energy at 298.15 K (kcal/mol): -1364.226528815