Molecule SMILES: Cc1nc(=O)c(co1)F
Rotational constants A, B, C (GHz): 3.24631, 1.3909, 0.97962
Dipole moment mu (Debye): 5.3766
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1099.9978
Zero-point vibrational energy (Hartree): 0.088028
Internal energy at 0 K (Hartree): -497.893781
Internal energy at 298.15 K (Hartree): -497.886115
Enthalpy at 298.15 K (Hartree): -497.88517
Free energy at 298.15 K (Hartree): -497.926489
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1397.51274372
Atomization energy at 298.15 K (kcal/mol): -1404.256582943
Atomization enthalpy at 298.15 K (kcal/mol): -1411.3668874221
Atomization free energy at 298.15 K (kcal/mol): -1308.162364719