Molecule SMILES: c1cnc(c(c1N)O)F
Rotational constants A, B, C (GHz): 2.41165, 1.83314, 1.04223
Dipole moment mu (Debye): 3.4807
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1040.0199
Zero-point vibrational energy (Hartree): 0.102159
Internal energy at 0 K (Hartree): -478.037277
Internal energy at 298.15 K (Hartree): -478.02978
Enthalpy at 298.15 K (Hartree): -478.028836
Free energy at 298.15 K (Hartree): -478.068881
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1475.2868366891
Atomization energy at 298.15 K (kcal/mol): -1483.0252776771
Atomization enthalpy at 298.15 K (kcal/mol): -1490.72920567
Atomization free energy at 298.15 K (kcal/mol): -1378.506123619