Molecule SMILES: CC1=C(F)N=CC(=N)N1
Rotational constants A, B, C (GHz): 3.01516, 1.42002, 0.97122
Dipole moment mu (Debye): 2.2179
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1131.4602
Zero-point vibrational energy (Hartree): 0.113072
Internal energy at 0 K (Hartree): -458.130091
Internal energy at 298.15 K (Hartree): -458.122222
Enthalpy at 298.15 K (Hartree): -458.121278
Free energy at 298.15 K (Hartree): -458.162651
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1521.25751852
Atomization energy at 298.15 K (kcal/mol): -1529.6510789041
Atomization enthalpy at 298.15 K (kcal/mol): -1537.9480029021
Atomization free energy at 298.15 K (kcal/mol): -1418.339139921