Molecule SMILES: c1cc(ncc1CO)F
Rotational constants A, B, C (GHz): 4.81508, 0.97152, 0.81527
Dipole moment mu (Debye): 4.5735
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1297.7488
Zero-point vibrational energy (Hartree): 0.113178
Internal energy at 0 K (Hartree): -461.966619
Internal energy at 298.15 K (Hartree): -461.958813
Enthalpy at 298.15 K (Hartree): -461.957869
Free energy at 298.15 K (Hartree): -461.999972
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1579.552477111
Atomization energy at 298.15 K (kcal/mol): -1587.9861980711
Atomization enthalpy at 298.15 K (kcal/mol): -1596.2831220691
Atomization free energy at 298.15 K (kcal/mol): -1477.491903315