Molecule SMILES: O=CN1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.97025, 1.14016, 0.94778
Dipole moment mu (Debye): 5.5104
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1172.5217
Zero-point vibrational energy (Hartree): 0.099642
Internal energy at 0 K (Hartree): -473.826898
Internal energy at 298.15 K (Hartree): -473.818913
Enthalpy at 298.15 K (Hartree): -473.817968
Free energy at 298.15 K (Hartree): -473.860049
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1452.1028891751
Atomization energy at 298.15 K (kcal/mol): -1459.5351057711
Atomization enthalpy at 298.15 K (kcal/mol): -1467.238406255
Atomization free energy at 298.15 K (kcal/mol): -1356.2577920241