Molecule SMILES: Cc1cnc(nc1)F
Rotational constants A, B, C (GHz): 5.9321, 1.5292, 1.22508
Dipole moment mu (Debye): 3.9833
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 910.7042
Zero-point vibrational energy (Hartree): 0.096378
Internal energy at 0 K (Hartree): -402.813808
Internal energy at 298.15 K (Hartree): -402.807059
Enthalpy at 298.15 K (Hartree): -402.806115
Free energy at 298.15 K (Hartree): -402.846798
Heat capacity at 298.15 K (cal/mol K): 23.846
Atomization energy at 0 K (kcal/mol): -1375.581931679
Atomization energy at 298.15 K (kcal/mol): -1382.901196655
Atomization enthalpy at 298.15 K (kcal/mol): -1390.012756152
Atomization free energy at 298.15 K (kcal/mol): -1289.05408816