Molecule SMILES: O=C1CNCC2OCC12
Rotational constants A, B, C (GHz): 2.2793, 1.88502, 1.14396
Dipole moment mu (Debye): 2.4953
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1054.0176
Zero-point vibrational energy (Hartree): 0.149583
Internal energy at 0 K (Hartree): -439.075048
Internal energy at 298.15 K (Hartree): -439.067313
Enthalpy at 298.15 K (Hartree): -439.066369
Free energy at 298.15 K (Hartree): -439.108365
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1743.80986046
Atomization energy at 298.15 K (kcal/mol): -1754.953792791
Atomization enthalpy at 298.15 K (kcal/mol): -1765.029704804
Atomization free energy at 298.15 K (kcal/mol): -1621.583029931