Molecule SMILES: CN=C1NC(F)=CC=N1
Rotational constants A, B, C (GHz): 3.72456, 1.16232, 0.89074
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1225.0229
Zero-point vibrational energy (Hartree): 0.113019
Internal energy at 0 K (Hartree): -458.127749
Internal energy at 298.15 K (Hartree): -458.119788
Enthalpy at 298.15 K (Hartree): -458.118843
Free energy at 298.15 K (Hartree): -458.160849
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1519.787892442
Atomization energy at 298.15 K (kcal/mol): -1528.1237219981
Atomization enthalpy at 298.15 K (kcal/mol): -1536.420018487
Atomization free energy at 298.15 K (kcal/mol): -1417.208368703