Molecule SMILES: CN1N=CC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.21988, 1.4, 0.98179
Dipole moment mu (Debye): 3.6631
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1126.197
Zero-point vibrational energy (Hartree): 0.113034
Internal energy at 0 K (Hartree): -458.094322
Internal energy at 298.15 K (Hartree): -458.086419
Enthalpy at 298.15 K (Hartree): -458.085475
Free energy at 298.15 K (Hartree): -458.127228
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1498.812149099
Atomization energy at 298.15 K (kcal/mol): -1507.184374177
Atomization enthalpy at 298.15 K (kcal/mol): -1515.481298175
Atomization free energy at 298.15 K (kcal/mol): -1396.110888614