Molecule SMILES: c1c(nc(=O)oc1F)N
Rotational constants A, B, C (GHz): 2.09954, 1.82593, 0.9766
Dipole moment mu (Debye): 6.5159
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1068.2612
Zero-point vibrational energy (Hartree): 0.076799
Internal energy at 0 K (Hartree): -513.984112
Internal energy at 298.15 K (Hartree): -513.976422
Enthalpy at 298.15 K (Hartree): -513.975478
Free energy at 298.15 K (Hartree): -514.016559
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1305.592087855
Atomization energy at 298.15 K (kcal/mol): -1311.431686609
Atomization enthalpy at 298.15 K (kcal/mol): -1317.949622592
Atomization free energy at 298.15 K (kcal/mol): -1222.455302972