Molecule SMILES: c1cnc(cc1C=O)F
Rotational constants A, B, C (GHz): 3.90533, 1.12014, 0.87047
Dipole moment mu (Debye): 0.7098
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1187.004
Zero-point vibrational energy (Hartree): 0.089835
Internal energy at 0 K (Hartree): -460.784699
Internal energy at 298.15 K (Hartree): -460.777737
Enthalpy at 298.15 K (Hartree): -460.776793
Free energy at 298.15 K (Hartree): -460.816532
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1465.738659745
Atomization energy at 298.15 K (kcal/mol): -1472.9248928131
Atomization enthalpy at 298.15 K (kcal/mol): -1480.035824801
Atomization free energy at 298.15 K (kcal/mol): -1376.095234041