Molecule SMILES: c1c[nH]c(cc1=NO)F
Rotational constants A, B, C (GHz): 3.85123, 1.09798, 0.85439
Dipole moment mu (Debye): 3.4871
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1221.204
Zero-point vibrational energy (Hartree): 0.100919
Internal energy at 0 K (Hartree): -477.959348
Internal energy at 298.15 K (Hartree): -477.95149
Enthalpy at 298.15 K (Hartree): -477.950546
Free energy at 298.15 K (Hartree): -477.991673
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1426.385687828
Atomization energy at 298.15 K (kcal/mol): -1433.897598067
Atomization enthalpy at 298.15 K (kcal/mol): -1441.60152606
Atomization free energy at 298.15 K (kcal/mol): -1330.057408747