Molecule SMILES: Cc1nc(=O)c(no1)F
Rotational constants A, B, C (GHz): 3.27472, 1.43407, 1.00353
Dipole moment mu (Debye): 3.8927
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1066.1839
Zero-point vibrational energy (Hartree): 0.075505
Internal energy at 0 K (Hartree): -513.906816
Internal energy at 298.15 K (Hartree): -513.899197
Enthalpy at 298.15 K (Hartree): -513.898253
Free energy at 298.15 K (Hartree): -513.939762
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1257.0881521911
Atomization energy at 298.15 K (kcal/mol): -1262.972304084
Atomization enthalpy at 298.15 K (kcal/mol): -1269.490240067
Atomization free energy at 298.15 K (kcal/mol): -1174.264494299