Molecule SMILES: c1c(=O)c(noc1N)F
Rotational constants A, B, C (GHz): 3.25602, 1.40554, 0.98221
Dipole moment mu (Debye): 5.9788
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1067.5341
Zero-point vibrational energy (Hartree): 0.076571
Internal energy at 0 K (Hartree): -513.902438
Internal energy at 298.15 K (Hartree): -513.894996
Enthalpy at 298.15 K (Hartree): -513.894052
Free energy at 298.15 K (Hartree): -513.934382
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1254.340917789
Atomization energy at 298.15 K (kcal/mol): -1260.3361387751
Atomization enthalpy at 298.15 K (kcal/mol): -1266.854074758
Atomization free energy at 298.15 K (kcal/mol): -1170.888495879