Molecule SMILES: Cn1cnc(nc1=O)F
Rotational constants A, B, C (GHz): 3.45444, 1.42452, 1.01497
Dipole moment mu (Debye): 5.2499
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1056.0195
Zero-point vibrational energy (Hartree): 0.090266
Internal energy at 0 K (Hartree): -494.104884
Internal energy at 298.15 K (Hartree): -494.097572
Enthalpy at 298.15 K (Hartree): -494.096628
Free energy at 298.15 K (Hartree): -494.137133
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1369.106666308
Atomization energy at 298.15 K (kcal/mol): -1376.072016208
Atomization enthalpy at 298.15 K (kcal/mol): -1383.1829481961
Atomization free energy at 298.15 K (kcal/mol): -1279.10807051