Molecule SMILES: c1cc(n[nH]c1=O)F
Rotational constants A, B, C (GHz): 5.77575, 1.57552, 1.23786
Dipole moment mu (Debye): 2.0179
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 849.8046
Zero-point vibrational energy (Hartree): 0.073496
Internal energy at 0 K (Hartree): -438.720766
Internal energy at 298.15 K (Hartree): -438.71484
Enthalpy at 298.15 K (Hartree): -438.713896
Free energy at 298.15 K (Hartree): -438.750963
Heat capacity at 298.15 K (cal/mol K): 22.329
Atomization energy at 0 K (kcal/mol): -1180.864006452
Atomization energy at 298.15 K (kcal/mol): -1186.921978338
Atomization enthalpy at 298.15 K (kcal/mol): -1192.847545825
Atomization free energy at 298.15 K (kcal/mol): -1105.698468396