Molecule SMILES: CC(O)CN1CC(=O)C1
Rotational constants A, B, C (GHz): 4.80977, 0.73414, 0.72663
Dipole moment mu (Debye): 1.8431
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1609.3322
Zero-point vibrational energy (Hartree): 0.168709
Internal energy at 0 K (Hartree): -440.274407
Internal energy at 298.15 K (Hartree): -440.264898
Enthalpy at 298.15 K (Hartree): -440.263954
Free energy at 298.15 K (Hartree): -440.30936
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1868.566807277
Atomization energy at 298.15 K (kcal/mol): -1880.37464413
Atomization enthalpy at 298.15 K (kcal/mol): -1891.636548153
Atomization free energy at 298.15 K (kcal/mol): -1733.9956197