Molecule SMILES: c1c(c(=O)ocn1)F
Rotational constants A, B, C (GHz): 3.39784, 2.41396, 1.41131
Dipole moment mu (Debye): 2.6092
Isotropic polarizability alpha (Bohr^3): 52.03
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 755.9081
Zero-point vibrational energy (Hartree): 0.060752
Internal energy at 0 K (Hartree): -458.606402
Internal energy at 298.15 K (Hartree): -458.600526
Enthalpy at 298.15 K (Hartree): -458.599582
Free energy at 298.15 K (Hartree): -458.636641
Heat capacity at 298.15 K (cal/mol K): 21.371
Atomization energy at 0 K (kcal/mol): -1121.370505671
Atomization energy at 298.15 K (kcal/mol): -1126.571300263
Atomization enthalpy at 298.15 K (kcal/mol): -1131.903871745
Atomization free energy at 298.15 K (kcal/mol): -1052.968887126