Molecule SMILES: c1c(c(c(nn1)N)N)F
Rotational constants A, B, C (GHz): 2.40245, 1.83038, 1.04217
Dipole moment mu (Debye): 4.3572
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1039.2949
Zero-point vibrational energy (Hartree): 0.102655
Internal energy at 0 K (Hartree): -474.174006
Internal energy at 298.15 K (Hartree): -474.166529
Enthalpy at 298.15 K (Hartree): -474.165585
Free energy at 298.15 K (Hartree): -474.205667
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1400.210404911
Atomization energy at 298.15 K (kcal/mol): -1407.9607685701
Atomization enthalpy at 298.15 K (kcal/mol): -1415.664696563
Atomization free energy at 298.15 K (kcal/mol): -1303.105269688