Molecule SMILES: Cn1c(=O)c(ncn1)F
Rotational constants A, B, C (GHz): 2.60443, 1.83163, 1.08262
Dipole moment mu (Debye): 2.7773
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1003.8466
Zero-point vibrational energy (Hartree): 0.089537
Internal energy at 0 K (Hartree): -494.060659
Internal energy at 298.15 K (Hartree): -494.053203
Enthalpy at 298.15 K (Hartree): -494.052259
Free energy at 298.15 K (Hartree): -494.093095
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1341.355080783
Atomization energy at 298.15 K (kcal/mol): -1348.230069387
Atomization enthalpy at 298.15 K (kcal/mol): -1355.341001375
Atomization free energy at 298.15 K (kcal/mol): -1251.473829168