Molecule SMILES: CC1=CC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 1.95428, 1.83521, 0.95206
Dipole moment mu (Debye): 5.8157
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1154.2447
Zero-point vibrational energy (Hartree): 0.113382
Internal energy at 0 K (Hartree): -458.145451
Internal energy at 298.15 K (Hartree): -458.137535
Enthalpy at 298.15 K (Hartree): -458.136591
Free energy at 298.15 K (Hartree): -458.178007
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1530.89605676
Atomization energy at 298.15 K (kcal/mol): -1539.2601242211
Atomization enthalpy at 298.15 K (kcal/mol): -1547.5570482191
Atomization free energy at 298.15 K (kcal/mol): -1427.9751681251