Molecule SMILES: c1coc(=O)nc1F
Rotational constants A, B, C (GHz): 4.00584, 1.99226, 1.33053
Dipole moment mu (Debye): 5.2414
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 791.7144
Zero-point vibrational energy (Hartree): 0.060537
Internal energy at 0 K (Hartree): -458.619586
Internal energy at 298.15 K (Hartree): -458.613697
Enthalpy at 298.15 K (Hartree): -458.612752
Free energy at 298.15 K (Hartree): -458.650026
Heat capacity at 298.15 K (cal/mol K): 21.428
Atomization energy at 0 K (kcal/mol): -1129.6435843271
Atomization energy at 298.15 K (kcal/mol): -1134.836221302
Atomization enthalpy at 298.15 K (kcal/mol): -1140.168165275
Atomization free energy at 298.15 K (kcal/mol): -1061.368095091