Molecule SMILES: c1cnc(nc1CO)F
Rotational constants A, B, C (GHz): 3.82007, 1.12621, 0.87452
Dipole moment mu (Debye): 3.8865
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1208.1976
Zero-point vibrational energy (Hartree): 0.101522
Internal energy at 0 K (Hartree): -478.02583
Internal energy at 298.15 K (Hartree): -478.018226
Enthalpy at 298.15 K (Hartree): -478.017282
Free energy at 298.15 K (Hartree): -478.058593
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1468.103741166
Atomization energy at 298.15 K (kcal/mol): -1475.7750386911
Atomization enthalpy at 298.15 K (kcal/mol): -1483.478966684
Atomization free energy at 298.15 K (kcal/mol): -1372.050311027