Molecule SMILES: Cc1nc(nc(n1)F)F
Rotational constants A, B, C (GHz): 1.95086, 1.9428, 0.97928
Dipole moment mu (Debye): 2.1293
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1069.3422
Zero-point vibrational energy (Hartree): 0.076872
Internal energy at 0 K (Hartree): -518.132404
Internal energy at 298.15 K (Hartree): -518.125103
Enthalpy at 298.15 K (Hartree): -518.124159
Free energy at 298.15 K (Hartree): -518.166321
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1289.815884086
Atomization energy at 298.15 K (kcal/mol): -1295.899583841
Atomization enthalpy at 298.15 K (kcal/mol): -1302.417519824
Atomization free energy at 298.15 K (kcal/mol): -1207.636677937