Molecule SMILES: C1C2(N1CCO)COC2
Rotational constants A, B, C (GHz): 3.91883, 0.83829, 0.82843
Dipole moment mu (Debye): 2.1686
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1467.7603
Zero-point vibrational energy (Hartree): 0.170372
Internal energy at 0 K (Hartree): -440.218715
Internal energy at 298.15 K (Hartree): -440.209691
Enthalpy at 298.15 K (Hartree): -440.208747
Free energy at 298.15 K (Hartree): -440.253251
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1833.619576049
Atomization energy at 298.15 K (kcal/mol): -1845.731754767
Atomization enthalpy at 298.15 K (kcal/mol): -1856.99365879
Atomization free energy at 298.15 K (kcal/mol): -1698.786717219