Molecule SMILES: O=CCN1CC2OCC12
Rotational constants A, B, C (GHz): 4.9952, 0.85657, 0.80898
Dipole moment mu (Debye): 2.5282
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1403.7959
Zero-point vibrational energy (Hartree): 0.146381
Internal energy at 0 K (Hartree): -439.02918
Internal energy at 298.15 K (Hartree): -439.020845
Enthalpy at 298.15 K (Hartree): -439.019901
Free energy at 298.15 K (Hartree): -439.063341
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1715.027277648
Atomization energy at 298.15 K (kcal/mol): -1725.794704579
Atomization enthalpy at 298.15 K (kcal/mol): -1735.870616592
Atomization free energy at 298.15 K (kcal/mol): -1593.330064715