Molecule SMILES: Cc1cnc(c(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.18684, 1.38386, 0.97071
Dipole moment mu (Debye): 5.5172
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1123.1319
Zero-point vibrational energy (Hartree): 0.10135
Internal energy at 0 K (Hartree): -478.039325
Internal energy at 298.15 K (Hartree): -478.031749
Enthalpy at 298.15 K (Hartree): -478.030804
Free energy at 298.15 K (Hartree): -478.071544
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1476.5719751211
Atomization energy at 298.15 K (kcal/mol): -1484.2608428981
Atomization enthalpy at 298.15 K (kcal/mol): -1491.9641433821
Atomization free energy at 298.15 K (kcal/mol): -1380.1771800861