Molecule SMILES: c1coc(c(c1=O)F)N
Rotational constants A, B, C (GHz): 2.36116, 1.88124, 1.04801
Dipole moment mu (Debye): 5.6033
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1025.387
Zero-point vibrational energy (Hartree): 0.089343
Internal energy at 0 K (Hartree): -497.886249
Internal energy at 298.15 K (Hartree): -497.878775
Enthalpy at 298.15 K (Hartree): -497.877831
Free energy at 298.15 K (Hartree): -497.91812
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1392.7863459321
Atomization energy at 298.15 K (kcal/mol): -1399.6506668831
Atomization enthalpy at 298.15 K (kcal/mol): -1406.761598871
Atomization free energy at 298.15 K (kcal/mol): -1302.910741898