Molecule SMILES: O=C1COCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.8349, 1.40041, 1.06104
Dipole moment mu (Debye): 1.7036
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1117.3166
Zero-point vibrational energy (Hartree): 0.135484
Internal energy at 0 K (Hartree): -458.955541
Internal energy at 298.15 K (Hartree): -458.947709
Enthalpy at 298.15 K (Hartree): -458.946765
Free energy at 298.15 K (Hartree): -458.98854
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1681.0890808921
Atomization energy at 298.15 K (kcal/mol): -1691.283592106
Atomization enthalpy at 298.15 K (kcal/mol): -1700.766508114
Atomization free energy at 298.15 K (kcal/mol): -1565.400266634