Molecule SMILES: CC(=O)C1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.54786, 1.54776, 1.23639
Dipole moment mu (Debye): 2.1669
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1068.9313
Zero-point vibrational energy (Hartree): 0.146837
Internal energy at 0 K (Hartree): -439.051544
Internal energy at 298.15 K (Hartree): -439.043022
Enthalpy at 298.15 K (Hartree): -439.042078
Free energy at 298.15 K (Hartree): -439.085097
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1729.0608889241
Atomization energy at 298.15 K (kcal/mol): -1739.7109716721
Atomization enthalpy at 298.15 K (kcal/mol): -1749.786883685
Atomization free energy at 298.15 K (kcal/mol): -1606.9821505191