Molecule SMILES: O=C1C2CC11NCC1O2
Rotational constants A, B, C (GHz): 2.51236, 1.99453, 1.64431
Dipole moment mu (Debye): 3.5544
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 877.4538
Zero-point vibrational energy (Hartree): 0.125583
Internal energy at 0 K (Hartree): -437.79718
Internal energy at 298.15 K (Hartree): -437.790499
Enthalpy at 298.15 K (Hartree): -437.789555
Free energy at 298.15 K (Hartree): -437.828027
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1569.7878095621
Atomization energy at 298.15 K (kcal/mol): -1579.8160308911
Atomization enthalpy at 298.15 K (kcal/mol): -1588.705950894
Atomization free energy at 298.15 K (kcal/mol): -1459.3819935751