Molecule SMILES: Cc1nc(nc(n1)F)O
Rotational constants A, B, C (GHz): 2.0022, 1.94157, 0.99173
Dipole moment mu (Debye): 0.6775
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1085.3865
Zero-point vibrational energy (Hartree): 0.089807
Internal energy at 0 K (Hartree): -494.117388
Internal energy at 298.15 K (Hartree): -494.10993
Enthalpy at 298.15 K (Hartree): -494.108986
Free energy at 298.15 K (Hartree): -494.150589
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1376.953038844
Atomization energy at 298.15 K (kcal/mol): -1383.8267724301
Atomization enthalpy at 298.15 K (kcal/mol): -1390.9377044181
Atomization free energy at 298.15 K (kcal/mol): -1287.551831614