Molecule SMILES: CN1C=CC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.43266, 1.79555, 1.03968
Dipole moment mu (Debye): 3.1504
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1081.2605
Zero-point vibrational energy (Hartree): 0.125616
Internal energy at 0 K (Hartree): -442.074335
Internal energy at 298.15 K (Hartree): -442.066612
Enthalpy at 298.15 K (Hartree): -442.065668
Free energy at 298.15 K (Hartree): -442.106494
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1634.8742980601
Atomization energy at 298.15 K (kcal/mol): -1644.2486550111
Atomization enthalpy at 298.15 K (kcal/mol): -1653.138575014
Atomization free energy at 298.15 K (kcal/mol): -1525.326914385