Molecule SMILES: c1cnc(nc1C=O)F
Rotational constants A, B, C (GHz): 3.12831, 1.33999, 0.93815
Dipole moment mu (Debye): 4.5561
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1108.4567
Zero-point vibrational energy (Hartree): 0.077939
Internal energy at 0 K (Hartree): -476.83138
Internal energy at 298.15 K (Hartree): -476.824499
Enthalpy at 298.15 K (Hartree): -476.823555
Free energy at 298.15 K (Hartree): -476.863367
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1346.4272360301
Atomization energy at 298.15 K (kcal/mol): -1352.775117074
Atomization enthalpy at 298.15 K (kcal/mol): -1359.293053057
Atomization free energy at 298.15 K (kcal/mol): -1263.257820679