Molecule SMILES: CC1=NC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.1924, 1.37124, 0.965
Dipole moment mu (Debye): 2.2725
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1142.2042
Zero-point vibrational energy (Hartree): 0.113714
Internal energy at 0 K (Hartree): -458.143022
Internal energy at 298.15 K (Hartree): -458.135224
Enthalpy at 298.15 K (Hartree): -458.13428
Free energy at 298.15 K (Hartree): -458.175541
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1529.371837399
Atomization energy at 298.15 K (kcal/mol): -1537.8099509221
Atomization enthalpy at 298.15 K (kcal/mol): -1546.10687492
Atomization free energy at 298.15 K (kcal/mol): -1426.427730931