Molecule SMILES: Cc1cc(ncn1)F
Rotational constants A, B, C (GHz): 4.12903, 1.8013, 1.26394
Dipole moment mu (Debye): 2.4483
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 883.5096
Zero-point vibrational energy (Hartree): 0.096399
Internal energy at 0 K (Hartree): -402.816226
Internal energy at 298.15 K (Hartree): -402.809601
Enthalpy at 298.15 K (Hartree): -402.808657
Free energy at 298.15 K (Hartree): -402.847557
Heat capacity at 298.15 K (cal/mol K): 23.936
Atomization energy at 0 K (kcal/mol): -1377.099248441
Atomization energy at 298.15 K (kcal/mol): -1384.496324533
Atomization enthalpy at 298.15 K (kcal/mol): -1391.60788403
Atomization free energy at 298.15 K (kcal/mol): -1289.530367491