Molecule SMILES: Cc1cncc(n1)F
Rotational constants A, B, C (GHz): 3.73569, 1.93004, 1.28265
Dipole moment mu (Debye): 1.5476
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 875.0608
Zero-point vibrational energy (Hartree): 0.096094
Internal energy at 0 K (Hartree): -402.806329
Internal energy at 298.15 K (Hartree): -402.799721
Enthalpy at 298.15 K (Hartree): -402.798777
Free energy at 298.15 K (Hartree): -402.837486
Heat capacity at 298.15 K (cal/mol K): 24.075
Atomization energy at 0 K (kcal/mol): -1370.888791868
Atomization energy at 298.15 K (kcal/mol): -1378.296535613
Atomization enthalpy at 298.15 K (kcal/mol): -1385.40809511
Atomization free energy at 298.15 K (kcal/mol): -1283.2107243521