Molecule SMILES: c1c(cncc1F)CO
Rotational constants A, B, C (GHz): 3.65042, 1.06199, 0.83797
Dipole moment mu (Debye): 2.1074
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1269.3654
Zero-point vibrational energy (Hartree): 0.11341
Internal energy at 0 K (Hartree): -461.958388
Internal energy at 298.15 K (Hartree): -461.950743
Enthalpy at 298.15 K (Hartree): -461.949799
Free energy at 298.15 K (Hartree): -461.99121
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1574.3874505321
Atomization energy at 298.15 K (kcal/mol): -1582.922200441
Atomization enthalpy at 298.15 K (kcal/mol): -1591.219124439
Atomization free energy at 298.15 K (kcal/mol): -1471.9936694571