Molecule SMILES: CN1C(=N)C=CN=C1F
Rotational constants A, B, C (GHz): 2.39961, 1.94586, 1.08171
Dipole moment mu (Debye): 0.7118
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1029.9062
Zero-point vibrational energy (Hartree): 0.114395
Internal energy at 0 K (Hartree): -458.140507
Internal energy at 298.15 K (Hartree): -458.132963
Enthalpy at 298.15 K (Hartree): -458.132019
Free energy at 298.15 K (Hartree): -458.172754
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1527.793652264
Atomization energy at 298.15 K (kcal/mol): -1536.391153073
Atomization enthalpy at 298.15 K (kcal/mol): -1544.688077071
Atomization free energy at 298.15 K (kcal/mol): -1424.678863348