Molecule SMILES: Cc1cncc(c1F)O
Rotational constants A, B, C (GHz): 2.30495, 1.83145, 1.02703
Dipole moment mu (Debye): 2.5279
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1083.1485
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -461.974925
Internal energy at 298.15 K (Hartree): -461.96702
Enthalpy at 298.15 K (Hartree): -461.966075
Free energy at 298.15 K (Hartree): -462.007441
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1584.764566865
Atomization energy at 298.15 K (kcal/mol): -1593.1361644341
Atomization enthalpy at 298.15 K (kcal/mol): -1601.432460923
Atomization free energy at 298.15 K (kcal/mol): -1482.178768036