Molecule SMILES: Cc1nc(=O)nc(o1)F
Rotational constants A, B, C (GHz): 2.00383, 1.97895, 1.00184
Dipole moment mu (Debye): 5.5753
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1062.3293
Zero-point vibrational energy (Hartree): 0.076375
Internal energy at 0 K (Hartree): -513.969217
Internal energy at 298.15 K (Hartree): -513.961751
Enthalpy at 298.15 K (Hartree): -513.960806
Free energy at 298.15 K (Hartree): -514.002029
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1296.2453413
Atomization energy at 298.15 K (kcal/mol): -1302.2255020701
Atomization enthalpy at 298.15 K (kcal/mol): -1308.7428105441
Atomization free energy at 298.15 K (kcal/mol): -1213.337597202