Molecule SMILES: Cc1cn[nH]c(=O)c1F
Rotational constants A, B, C (GHz): 2.3322, 1.85269, 1.03914
Dipole moment mu (Debye): 3.7341
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1057.9314
Zero-point vibrational energy (Hartree): 0.10125
Internal energy at 0 K (Hartree): -478.012996
Internal energy at 298.15 K (Hartree): -478.005226
Enthalpy at 298.15 K (Hartree): -478.004282
Free energy at 298.15 K (Hartree): -478.045826
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1460.05029066
Atomization energy at 298.15 K (kcal/mol): -1467.617421691
Atomization enthalpy at 298.15 K (kcal/mol): -1475.321349684
Atomization free energy at 298.15 K (kcal/mol): -1364.038903624