Molecule SMILES: c1cc(ncc1F)CO
Rotational constants A, B, C (GHz): 4.93337, 0.96484, 0.81109
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1300.4552
Zero-point vibrational energy (Hartree): 0.112897
Internal energy at 0 K (Hartree): -461.961221
Internal energy at 298.15 K (Hartree): -461.953393
Enthalpy at 298.15 K (Hartree): -461.952449
Free energy at 298.15 K (Hartree): -461.994286
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1576.1651835291
Atomization energy at 298.15 K (kcal/mol): -1584.585099291
Atomization enthalpy at 298.15 K (kcal/mol): -1592.882023289
Atomization free energy at 298.15 K (kcal/mol): -1473.923887141