Molecule SMILES: CNc1cccc(c1)F
Rotational constants A, B, C (GHz): 3.60458, 1.08023, 0.83713
Dipole moment mu (Debye): 2.7282
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1316.7998
Zero-point vibrational energy (Hartree): 0.136846
Internal energy at 0 K (Hartree): -426.038208
Internal energy at 298.15 K (Hartree): -426.030118
Enthalpy at 298.15 K (Hartree): -426.029174
Free energy at 298.15 K (Hartree): -426.07084
Heat capacity at 298.15 K (cal/mol K): 31.0
Atomization energy at 0 K (kcal/mol): -1760.8084517611
Atomization energy at 298.15 K (kcal/mol): -1770.8416931621
Atomization enthalpy at 298.15 K (kcal/mol): -1780.32460917
Atomization free energy at 298.15 K (kcal/mol): -1645.180505876