Molecule SMILES: Cc1nc(c(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 3.10493, 1.45185, 0.99535
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1088.5487
Zero-point vibrational energy (Hartree): 0.089396
Internal energy at 0 K (Hartree): -494.070323
Internal energy at 298.15 K (Hartree): -494.062861
Enthalpy at 298.15 K (Hartree): -494.061917
Free energy at 298.15 K (Hartree): -494.102519
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1347.419327759
Atomization energy at 298.15 K (kcal/mol): -1354.290551309
Atomization enthalpy at 298.15 K (kcal/mol): -1361.401483297
Atomization free energy at 298.15 K (kcal/mol): -1257.387473984