Molecule SMILES: c1cnc(c(c1F)O)N
Rotational constants A, B, C (GHz): 2.41473, 1.81944, 1.03835
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1042.0624
Zero-point vibrational energy (Hartree): 0.10195
Internal energy at 0 K (Hartree): -478.034143
Internal energy at 298.15 K (Hartree): -478.026623
Enthalpy at 298.15 K (Hartree): -478.025679
Free energy at 298.15 K (Hartree): -478.065768
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1473.320223483
Atomization energy at 298.15 K (kcal/mol): -1481.044231764
Atomization enthalpy at 298.15 K (kcal/mol): -1488.748159757
Atomization free energy at 298.15 K (kcal/mol): -1376.552688102