Molecule SMILES: c1c(c(=O)oc(n1)N)F
Rotational constants A, B, C (GHz): 3.24529, 1.43689, 0.99617
Dipole moment mu (Debye): 4.6116
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1053.3166
Zero-point vibrational energy (Hartree): 0.077367
Internal energy at 0 K (Hartree): -513.970506
Internal energy at 298.15 K (Hartree): -513.963098
Enthalpy at 298.15 K (Hartree): -513.962154
Free energy at 298.15 K (Hartree): -514.002438
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1297.054200401
Atomization energy at 298.15 K (kcal/mol): -1303.070756693
Atomization enthalpy at 298.15 K (kcal/mol): -1309.5886926761
Atomization free energy at 298.15 K (kcal/mol): -1213.594248383