Molecule SMILES: c1c(c(=O)onc1F)N
Rotational constants A, B, C (GHz): 3.25833, 1.39873, 0.97863
Dipole moment mu (Debye): 5.6735
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1061.0715
Zero-point vibrational energy (Hartree): 0.076519
Internal energy at 0 K (Hartree): -513.920789
Internal energy at 298.15 K (Hartree): -513.913224
Enthalpy at 298.15 K (Hartree): -513.91228
Free energy at 298.15 K (Hartree): -513.953101
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1265.856335448
Atomization energy at 298.15 K (kcal/mol): -1271.774372827
Atomization enthalpy at 298.15 K (kcal/mol): -1278.2923088101
Atomization free energy at 298.15 K (kcal/mol): -1182.63483685