Molecule SMILES: Cn1cc(ncc1=O)F
Rotational constants A, B, C (GHz): 3.28802, 1.36971, 0.97275
Dipole moment mu (Debye): 3.5031
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1102.3693
Zero-point vibrational energy (Hartree): 0.101031
Internal energy at 0 K (Hartree): -478.02283
Internal energy at 298.15 K (Hartree): -478.015234
Enthalpy at 298.15 K (Hartree): -478.01429
Free energy at 298.15 K (Hartree): -478.0554
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1466.221214166
Atomization energy at 298.15 K (kcal/mol): -1473.8975317631
Atomization enthalpy at 298.15 K (kcal/mol): -1481.6014597561
Atomization free energy at 298.15 K (kcal/mol): -1370.04667479