Molecule SMILES: Cc1cnc([nH]c1=O)F
Rotational constants A, B, C (GHz): 3.23719, 1.36683, 0.96674
Dipole moment mu (Debye): 0.5535
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1115.9614
Zero-point vibrational energy (Hartree): 0.101686
Internal energy at 0 K (Hartree): -478.054472
Internal energy at 298.15 K (Hartree): -478.04693
Enthalpy at 298.15 K (Hartree): -478.045986
Free energy at 298.15 K (Hartree): -478.086701
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1486.076853944
Atomization energy at 298.15 K (kcal/mol): -1493.787057027
Atomization enthalpy at 298.15 K (kcal/mol): -1501.4909850201
Atomization free energy at 298.15 K (kcal/mol): -1389.688333999