Molecule SMILES: c1c[nH]cc(c1=NO)F
Rotational constants A, B, C (GHz): 2.49994, 1.56224, 0.96143
Dipole moment mu (Debye): 4.5644
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1114.3912
Zero-point vibrational energy (Hartree): 0.10135
Internal energy at 0 K (Hartree): -477.952456
Internal energy at 298.15 K (Hartree): -477.944717
Enthalpy at 298.15 K (Hartree): -477.943772
Free energy at 298.15 K (Hartree): -477.984588
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1422.0608958
Atomization energy at 298.15 K (kcal/mol): -1429.6474796101
Atomization enthalpy at 298.15 K (kcal/mol): -1437.3507800941
Atomization free energy at 298.15 K (kcal/mol): -1325.611507482