Molecule SMILES: c1(nc(nc(n1)F)F)N
Rotational constants A, B, C (GHz): 2.02055, 1.95097, 0.99257
Dipole moment mu (Debye): 4.0142
Isotropic polarizability alpha (Bohr^3): 55.26
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1026.7388
Zero-point vibrational energy (Hartree): 0.066804
Internal energy at 0 K (Hartree): -534.201548
Internal energy at 298.15 K (Hartree): -534.194634
Enthalpy at 298.15 K (Hartree): -534.19369
Free energy at 298.15 K (Hartree): -534.233185
Heat capacity at 298.15 K (cal/mol K): 25.231
Atomization energy at 0 K (kcal/mol): -1184.600195038
Atomization energy at 298.15 K (kcal/mol): -1190.037560523
Atomization enthalpy at 298.15 K (kcal/mol): -1195.962500501
Atomization free energy at 298.15 K (kcal/mol): -1107.367642336