Molecule SMILES: CNc1ncc(cn1)F
Rotational constants A, B, C (GHz): 5.08121, 1.01702, 0.85222
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1266.8259
Zero-point vibrational energy (Hartree): 0.113493
Internal energy at 0 K (Hartree): -458.147281
Internal energy at 298.15 K (Hartree): -458.139223
Enthalpy at 298.15 K (Hartree): -458.138279
Free energy at 298.15 K (Hartree): -458.180586
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1532.04439823
Atomization energy at 298.15 K (kcal/mol): -1540.3193594131
Atomization enthalpy at 298.15 K (kcal/mol): -1548.616283411
Atomization free energy at 298.15 K (kcal/mol): -1429.593513836