Molecule SMILES: Cc1cc(nc(c1)F)C
Rotational constants A, B, C (GHz): 1.88919, 1.73648, 0.91504
Dipole moment mu (Debye): 3.2184
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1240.4712
Zero-point vibrational energy (Hartree): 0.135186
Internal energy at 0 K (Hartree): -426.059415
Internal energy at 298.15 K (Hartree): -426.050787
Enthalpy at 298.15 K (Hartree): -426.049843
Free energy at 298.15 K (Hartree): -426.094015
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1774.116035124
Atomization energy at 298.15 K (kcal/mol): -1783.8116766831
Atomization enthalpy at 298.15 K (kcal/mol): -1793.2945926911
Atomization free energy at 298.15 K (kcal/mol): -1659.7230269511