Molecule SMILES: Cc1cncc(c1F)F
Rotational constants A, B, C (GHz): 2.31303, 1.78896, 1.01508
Dipole moment mu (Debye): 1.6666
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1068.5803
Zero-point vibrational energy (Hartree): 0.100162
Internal energy at 0 K (Hartree): -485.993212
Internal energy at 298.15 K (Hartree): -485.985616
Enthalpy at 298.15 K (Hartree): -485.984671
Free energy at 298.15 K (Hartree): -486.025611
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1499.6799940461
Atomization energy at 298.15 K (kcal/mol): -1507.3569391521
Atomization enthalpy at 298.15 K (kcal/mol): -1515.060239636
Atomization free energy at 298.15 K (kcal/mol): -1403.7934813011