Molecule SMILES: O=CC12OCC1N1CC21
Rotational constants A, B, C (GHz): 2.79552, 1.71815, 1.33429
Dipole moment mu (Debye): 2.441
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 961.8885
Zero-point vibrational energy (Hartree): 0.123825
Internal energy at 0 K (Hartree): -437.803141
Internal energy at 298.15 K (Hartree): -437.795892
Enthalpy at 298.15 K (Hartree): -437.794948
Free energy at 298.15 K (Hartree): -437.83494
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1573.5283907111
Atomization energy at 298.15 K (kcal/mol): -1583.200186928
Atomization enthalpy at 298.15 K (kcal/mol): -1592.090106931
Atomization free energy at 298.15 K (kcal/mol): -1463.719963292