Molecule SMILES: CN1C=NC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.46391, 1.81716, 1.05266
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1053.8198
Zero-point vibrational energy (Hartree): 0.114308
Internal energy at 0 K (Hartree): -458.129785
Internal energy at 298.15 K (Hartree): -458.122235
Enthalpy at 298.15 K (Hartree): -458.121291
Free energy at 298.15 K (Hartree): -458.161851
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1521.065500766
Atomization energy at 298.15 K (kcal/mol): -1529.659236521
Atomization enthalpy at 298.15 K (kcal/mol): -1537.956160519
Atomization free energy at 298.15 K (kcal/mol): -1417.837132721