Molecule SMILES: CN1C(=N)C=NC=C1F
Rotational constants A, B, C (GHz): 2.34269, 1.94377, 1.06936
Dipole moment mu (Debye): 1.3588
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1037.6441
Zero-point vibrational energy (Hartree): 0.113614
Internal energy at 0 K (Hartree): -458.118799
Internal energy at 298.15 K (Hartree): -458.111151
Enthalpy at 298.15 K (Hartree): -458.110207
Free energy at 298.15 K (Hartree): -458.151115
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1514.171686892
Atomization energy at 298.15 K (kcal/mol): -1522.703926765
Atomization enthalpy at 298.15 K (kcal/mol): -1531.000850763
Atomization free energy at 298.15 K (kcal/mol): -1411.100196097