Molecule SMILES: Cc1cnc(cn1)F
Rotational constants A, B, C (GHz): 5.89515, 1.52518, 1.22084
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 911.5635
Zero-point vibrational energy (Hartree): 0.096076
Internal energy at 0 K (Hartree): -402.80538
Internal energy at 298.15 K (Hartree): -402.798752
Enthalpy at 298.15 K (Hartree): -402.797808
Free energy at 298.15 K (Hartree): -402.836621
Heat capacity at 298.15 K (cal/mol K): 24.076
Atomization energy at 0 K (kcal/mol): -1370.293285827
Atomization energy at 298.15 K (kcal/mol): -1377.688479392
Atomization enthalpy at 298.15 K (kcal/mol): -1384.800038889
Atomization free energy at 298.15 K (kcal/mol): -1282.667929067