Molecule SMILES: c1cnoc(=O)c1F
Rotational constants A, B, C (GHz): 3.42891, 2.36438, 1.39942
Dipole moment mu (Debye): 4.7386
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 762.171
Zero-point vibrational energy (Hartree): 0.05984
Internal energy at 0 K (Hartree): -458.556856
Internal energy at 298.15 K (Hartree): -458.550897
Enthalpy at 298.15 K (Hartree): -458.549953
Free energy at 298.15 K (Hartree): -458.587195
Heat capacity at 298.15 K (cal/mol K): 21.752
Atomization energy at 0 K (kcal/mol): -1090.279944757
Atomization energy at 298.15 K (kcal/mol): -1095.4286561021
Atomization enthalpy at 298.15 K (kcal/mol): -1100.761227584
Atomization free energy at 298.15 K (kcal/mol): -1021.941077112