Molecule SMILES: Cn1ncc(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.12185, 1.46774, 1.0047
Dipole moment mu (Debye): 4.7014
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1077.5498
Zero-point vibrational energy (Hartree): 0.088828
Internal energy at 0 K (Hartree): -494.022832
Internal energy at 298.15 K (Hartree): -494.015181
Enthalpy at 298.15 K (Hartree): -494.014236
Free energy at 298.15 K (Hartree): -494.056076
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1317.61829784
Atomization energy at 298.15 K (kcal/mol): -1324.370922189
Atomization enthalpy at 298.15 K (kcal/mol): -1331.481226668
Atomization free energy at 298.15 K (kcal/mol): -1228.244073497