Molecule SMILES: Cc1ccnc(c1C)F
Rotational constants A, B, C (GHz): 2.31817, 1.76513, 1.01465
Dipole moment mu (Debye): 3.4685
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1127.8475
Zero-point vibrational energy (Hartree): 0.135806
Internal energy at 0 K (Hartree): -426.055613
Internal energy at 298.15 K (Hartree): -426.047297
Enthalpy at 298.15 K (Hartree): -426.046353
Free energy at 298.15 K (Hartree): -426.088634
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1771.730245906
Atomization energy at 298.15 K (kcal/mol): -1781.6216702731
Atomization enthalpy at 298.15 K (kcal/mol): -1791.1045862811
Atomization free energy at 298.15 K (kcal/mol): -1656.3464010221