Molecule SMILES: CN1CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.53888, 1.55597, 1.18773
Dipole moment mu (Debye): 3.1497
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1081.9619
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -439.066202
Internal energy at 298.15 K (Hartree): -439.057843
Enthalpy at 298.15 K (Hartree): -439.056899
Free energy at 298.15 K (Hartree): -439.099392
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1738.258915846
Atomization energy at 298.15 K (kcal/mol): -1749.011282561
Atomization enthalpy at 298.15 K (kcal/mol): -1759.087194574
Atomization free energy at 298.15 K (kcal/mol): -1615.952391674