Molecule SMILES: c1c(nncn1)F
Rotational constants A, B, C (GHz): 6.20197, 2.83305, 1.94471
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 46.1
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 565.2671
Zero-point vibrational energy (Hartree): 0.056285
Internal energy at 0 K (Hartree): -379.522177
Internal energy at 298.15 K (Hartree): -379.517358
Enthalpy at 298.15 K (Hartree): -379.516414
Free energy at 298.15 K (Hartree): -379.550875
Heat capacity at 298.15 K (cal/mol K): 17.318
Atomization energy at 0 K (kcal/mol): -948.167354018
Atomization energy at 298.15 K (kcal/mol): -953.14224537
Atomization enthalpy at 298.15 K (kcal/mol): -957.882448356
Atomization free energy at 298.15 K (kcal/mol): -887.821696015