Molecule SMILES: Cn1cncc(c1=O)F
Rotational constants A, B, C (GHz): 2.4804, 1.82142, 1.05712
Dipole moment mu (Debye): 3.3731
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1036.3766
Zero-point vibrational energy (Hartree): 0.101738
Internal energy at 0 K (Hartree): -478.030373
Internal energy at 298.15 K (Hartree): -478.022831
Enthalpy at 298.15 K (Hartree): -478.021886
Free energy at 298.15 K (Hartree): -478.062667
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1470.954514553
Atomization energy at 298.15 K (kcal/mol): -1478.664717636
Atomization enthalpy at 298.15 K (kcal/mol): -1486.36801812
Atomization free energy at 298.15 K (kcal/mol): -1374.606782693