Molecule SMILES: CN=C1NC=C(F)C=N1
Rotational constants A, B, C (GHz): 5.01069, 1.00839, 0.84382
Dipole moment mu (Debye): 2.6837
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1392
Electronic spatial extent r2 (Bohr^2): 1277.9204
Zero-point vibrational energy (Hartree): 0.112852
Internal energy at 0 K (Hartree): -458.114285
Internal energy at 298.15 K (Hartree): -458.10624
Enthalpy at 298.15 K (Hartree): -458.105296
Free energy at 298.15 K (Hartree): -458.147559
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1511.339111266
Atomization energy at 298.15 K (kcal/mol): -1519.622230066
Atomization enthalpy at 298.15 K (kcal/mol): -1527.919154064
Atomization free energy at 298.15 K (kcal/mol): -1408.868774093