Molecule SMILES: c1(nc(nc(n1)F)F)O
Rotational constants A, B, C (GHz): 2.02685, 1.95772, 0.99584
Dipole moment mu (Debye): 2.197
Isotropic polarizability alpha (Bohr^3): 50.68
HOMO energy (Hartree): -0.3106
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1005.7183
Zero-point vibrational energy (Hartree): 0.055081
Internal energy at 0 K (Hartree): -554.073411
Internal energy at 298.15 K (Hartree): -554.067156
Enthalpy at 298.15 K (Hartree): -554.066212
Free energy at 298.15 K (Hartree): -554.104523
Heat capacity at 298.15 K (cal/mol K): 22.996
Atomization energy at 0 K (kcal/mol): -1116.4640128
Atomization energy at 298.15 K (kcal/mol): -1121.426353972
Atomization enthalpy at 298.15 K (kcal/mol): -1126.758297945
Atomization free energy at 298.15 K (kcal/mol): -1045.639582006