Molecule SMILES: c1cc(nc(c1N)N)F
Rotational constants A, B, C (GHz): 3.18332, 1.36029, 0.95599
Dipole moment mu (Debye): 3.7148
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1132.1348
Zero-point vibrational energy (Hartree): 0.114861
Internal energy at 0 K (Hartree): -458.163612
Internal energy at 298.15 K (Hartree): -458.156061
Enthalpy at 298.15 K (Hartree): -458.155117
Free energy at 298.15 K (Hartree): -458.195337
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1542.292247709
Atomization energy at 298.15 K (kcal/mol): -1550.8853559551
Atomization enthalpy at 298.15 K (kcal/mol): -1559.182279953
Atomization free energy at 298.15 K (kcal/mol): -1438.849899095