Molecule SMILES: O=C1CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.89829, 1.43296, 1.04601
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1089.5339
Zero-point vibrational energy (Hartree): 0.110628
Internal energy at 0 K (Hartree): -457.783559
Internal energy at 298.15 K (Hartree): -457.775704
Enthalpy at 298.15 K (Hartree): -457.77476
Free energy at 298.15 K (Hartree): -457.816936
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1573.5114479681
Atomization energy at 298.15 K (kcal/mol): -1581.914420987
Atomization enthalpy at 298.15 K (kcal/mol): -1590.211344985
Atomization free energy at 298.15 K (kcal/mol): -1471.430793884