Molecule SMILES: c1coc(nc1=O)F
Rotational constants A, B, C (GHz): 4.06998, 1.98402, 1.33382
Dipole moment mu (Debye): 4.7406
Isotropic polarizability alpha (Bohr^3): 50.51
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 791.2608
Zero-point vibrational energy (Hartree): 0.061007
Internal energy at 0 K (Hartree): -458.608473
Internal energy at 298.15 K (Hartree): -458.60266
Enthalpy at 298.15 K (Hartree): -458.601716
Free energy at 298.15 K (Hartree): -458.638804
Heat capacity at 298.15 K (cal/mol K): 21.092
Atomization energy at 0 K (kcal/mol): -1122.67007681
Atomization energy at 298.15 K (kcal/mol): -1127.910404469
Atomization enthalpy at 298.15 K (kcal/mol): -1133.242975951
Atomization free energy at 298.15 K (kcal/mol): -1054.326189093