Molecule SMILES: c1nc(nc(=O)o1)F
Rotational constants A, B, C (GHz): 4.21797, 2.02779, 1.36944
Dipole moment mu (Debye): 3.3672
Isotropic polarizability alpha (Bohr^3): 46.87
HOMO energy (Hartree): -0.3115
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 760.292
Zero-point vibrational energy (Hartree): 0.049085
Internal energy at 0 K (Hartree): -474.680042
Internal energy at 298.15 K (Hartree): -474.674305
Enthalpy at 298.15 K (Hartree): -474.67336
Free energy at 298.15 K (Hartree): -474.710405
Heat capacity at 298.15 K (cal/mol K): 20.246
Atomization energy at 0 K (kcal/mol): -1018.976097087
Atomization energy at 298.15 K (kcal/mol): -1023.374935177
Atomization enthalpy at 298.15 K (kcal/mol): -1028.113883145
Atomization free energy at 298.15 K (kcal/mol): -957.029663625