Molecule SMILES: Cc1cnc(nc1F)N
Rotational constants A, B, C (GHz): 3.16428, 1.40762, 0.98049
Dipole moment mu (Debye): 1.1716
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1133.0648
Zero-point vibrational energy (Hartree): 0.113582
Internal energy at 0 K (Hartree): -458.175693
Internal energy at 298.15 K (Hartree): -458.167717
Enthalpy at 298.15 K (Hartree): -458.166773
Free energy at 298.15 K (Hartree): -458.208208
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1549.873183938
Atomization energy at 298.15 K (kcal/mol): -1558.199600859
Atomization enthalpy at 298.15 K (kcal/mol): -1566.496524857
Atomization free energy at 298.15 K (kcal/mol): -1446.9265674341