Molecule SMILES: O=C1CN(CC2CO2)C1
Rotational constants A, B, C (GHz): 5.412, 0.76945, 0.70291
Dipole moment mu (Debye): 0.8867
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1540.5344
Zero-point vibrational energy (Hartree): 0.145889
Internal energy at 0 K (Hartree): -439.041536
Internal energy at 298.15 K (Hartree): -439.032934
Enthalpy at 298.15 K (Hartree): -439.031989
Free energy at 298.15 K (Hartree): -439.075868
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1722.7807788521
Atomization energy at 298.15 K (kcal/mol): -1733.3806608801
Atomization enthalpy at 298.15 K (kcal/mol): -1743.455945384
Atomization free energy at 298.15 K (kcal/mol): -1601.1908699581