Molecule SMILES: Cc1cnc(c(n1)N)F
Rotational constants A, B, C (GHz): 3.17629, 1.39609, 0.97621
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1137.1772
Zero-point vibrational energy (Hartree): 0.11301
Internal energy at 0 K (Hartree): -458.161527
Internal energy at 298.15 K (Hartree): -458.153555
Enthalpy at 298.15 K (Hartree): -458.15261
Free energy at 298.15 K (Hartree): -458.194042
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1540.983891444
Atomization energy at 298.15 K (kcal/mol): -1549.312818401
Atomization enthalpy at 298.15 K (kcal/mol): -1557.60911489
Atomization free energy at 298.15 K (kcal/mol): -1438.03727494