Molecule SMILES: Cc1nc(c(=O)on1)F
Rotational constants A, B, C (GHz): 3.10628, 1.4716, 1.00476
Dipole moment mu (Debye): 3.3851
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.1037
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1068.0336
Zero-point vibrational energy (Hartree): 0.0756
Internal energy at 0 K (Hartree): -513.911048
Internal energy at 298.15 K (Hartree): -513.90359
Enthalpy at 298.15 K (Hartree): -513.902646
Free energy at 298.15 K (Hartree): -513.943359
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1259.7437702791
Atomization energy at 298.15 K (kcal/mol): -1265.728951121
Atomization enthalpy at 298.15 K (kcal/mol): -1272.246887104
Atomization free energy at 298.15 K (kcal/mol): -1176.521644172