Molecule SMILES: CC(=O)CN1CC(=O)C1
Rotational constants A, B, C (GHz): 4.44421, 0.78171, 0.77078
Dipole moment mu (Debye): 1.7391
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1496.782
Zero-point vibrational energy (Hartree): 0.144169
Internal energy at 0 K (Hartree): -439.088456
Internal energy at 298.15 K (Hartree): -439.078995
Enthalpy at 298.15 K (Hartree): -439.078051
Free energy at 298.15 K (Hartree): -439.124293
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1752.2235011321
Atomization energy at 298.15 K (kcal/mol): -1762.2843529291
Atomization enthalpy at 298.15 K (kcal/mol): -1772.360264942
Atomization free energy at 298.15 K (kcal/mol): -1631.577993283