Molecule SMILES: COC(=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 4.78909, 0.9112, 0.78768
Dipole moment mu (Debye): 2.1179
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1390.4206
Zero-point vibrational energy (Hartree): 0.122537
Internal energy at 0 K (Hartree): -475.055711
Internal energy at 298.15 K (Hartree): -475.046705
Enthalpy at 298.15 K (Hartree): -475.045761
Free energy at 298.15 K (Hartree): -475.090443
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1595.342486078
Atomization energy at 298.15 K (kcal/mol): -1603.911121473
Atomization enthalpy at 298.15 K (kcal/mol): -1612.801041476
Atomization free energy at 298.15 K (kcal/mol): -1487.118518884