Molecule SMILES: Cn1ccc(nc1=O)F
Rotational constants A, B, C (GHz): 3.38617, 1.38673, 0.98987
Dipole moment mu (Debye): 6.0029
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1092.2961
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -478.044344
Internal energy at 298.15 K (Hartree): -478.036843
Enthalpy at 298.15 K (Hartree): -478.035899
Free energy at 298.15 K (Hartree): -478.076684
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1479.7214427921
Atomization energy at 298.15 K (kcal/mol): -1487.457373744
Atomization enthalpy at 298.15 K (kcal/mol): -1495.161301737
Atomization free energy at 298.15 K (kcal/mol): -1383.402576346