Molecule SMILES: c1c(=O)oc(c(n1)F)N
Rotational constants A, B, C (GHz): 3.15985, 1.46176, 0.9998
Dipole moment mu (Debye): 4.2222
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1046.3998
Zero-point vibrational energy (Hartree): 0.076484
Internal energy at 0 K (Hartree): -513.952659
Internal energy at 298.15 K (Hartree): -513.945234
Enthalpy at 298.15 K (Hartree): -513.94429
Free energy at 298.15 K (Hartree): -513.984522
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1285.8550472781
Atomization energy at 298.15 K (kcal/mol): -1291.8609359171
Atomization enthalpy at 298.15 K (kcal/mol): -1298.3788719
Atomization free energy at 298.15 K (kcal/mol): -1202.351797139