Molecule SMILES: CN1CC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.80522, 1.54319, 1.12919
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1090.7229
Zero-point vibrational energy (Hartree): 0.146607
Internal energy at 0 K (Hartree): -439.079332
Internal energy at 298.15 K (Hartree): -439.070868
Enthalpy at 298.15 K (Hartree): -439.069923
Free energy at 298.15 K (Hartree): -439.112041
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1746.4981090161
Atomization energy at 298.15 K (kcal/mol): -1757.184587286
Atomization enthalpy at 298.15 K (kcal/mol): -1767.2598717901
Atomization free energy at 298.15 K (kcal/mol): -1623.889753015