Molecule SMILES: c1cc(=O)oc(c1F)N
Rotational constants A, B, C (GHz): 3.10871, 1.41843, 0.97451
Dipole moment mu (Debye): 4.0597
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1082.6715
Zero-point vibrational energy (Hartree): 0.088514
Internal energy at 0 K (Hartree): -497.906047
Internal energy at 298.15 K (Hartree): -497.898498
Enthalpy at 298.15 K (Hartree): -497.897554
Free energy at 298.15 K (Hartree): -497.937975
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1405.2097691141
Atomization energy at 298.15 K (kcal/mol): -1412.0270268901
Atomization enthalpy at 298.15 K (kcal/mol): -1419.137958878
Atomization free energy at 298.15 K (kcal/mol): -1315.369933093