Molecule SMILES: c1c(cnoc1=O)F
Rotational constants A, B, C (GHz): 4.03053, 1.87757, 1.28089
Dipole moment mu (Debye): 3.9222
Isotropic polarizability alpha (Bohr^3): 52.32
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 814.2843
Zero-point vibrational energy (Hartree): 0.059613
Internal energy at 0 K (Hartree): -458.560134
Internal energy at 298.15 K (Hartree): -458.554164
Enthalpy at 298.15 K (Hartree): -458.55322
Free energy at 298.15 K (Hartree): -458.590517
Heat capacity at 298.15 K (cal/mol K): 21.88
Atomization energy at 0 K (kcal/mol): -1092.3369192591
Atomization energy at 298.15 K (kcal/mol): -1097.4787280051
Atomization enthalpy at 298.15 K (kcal/mol): -1102.811299487
Atomization free energy at 298.15 K (kcal/mol): -1024.02566201