Molecule SMILES: Cc1c(ncnc1F)O
Rotational constants A, B, C (GHz): 2.42283, 1.83313, 1.05032
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1037.4138
Zero-point vibrational energy (Hartree): 0.101771
Internal energy at 0 K (Hartree): -478.052338
Internal energy at 298.15 K (Hartree): -478.044768
Enthalpy at 298.15 K (Hartree): -478.043823
Free energy at 298.15 K (Hartree): -478.084858
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1484.7377497381
Atomization energy at 298.15 K (kcal/mol): -1492.430382569
Atomization enthalpy at 298.15 K (kcal/mol): -1500.133683053
Atomization free energy at 298.15 K (kcal/mol): -1388.531834912