Molecule SMILES: CC1=C(F)NC=NC1=N
Rotational constants A, B, C (GHz): 2.3482, 1.83637, 1.03701
Dipole moment mu (Debye): 4.91
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1065.0737
Zero-point vibrational energy (Hartree): 0.11349
Internal energy at 0 K (Hartree): -458.134619
Internal energy at 298.15 K (Hartree): -458.126655
Enthalpy at 298.15 K (Hartree): -458.125711
Free energy at 298.15 K (Hartree): -458.167126
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1524.098879272
Atomization energy at 298.15 K (kcal/mol): -1532.4328263011
Atomization enthalpy at 298.15 K (kcal/mol): -1540.7297502991
Atomization free energy at 298.15 K (kcal/mol): -1421.147242696