Molecule SMILES: O=COCC1CC(=O)O1
Rotational constants A, B, C (GHz): 3.87043, 0.87628, 0.75344
Dipole moment mu (Debye): 5.1474
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1416.5132
Zero-point vibrational energy (Hartree): 0.111224
Internal energy at 0 K (Hartree): -494.942794
Internal energy at 298.15 K (Hartree): -494.934405
Enthalpy at 298.15 K (Hartree): -494.933461
Free energy at 298.15 K (Hartree): -494.977307
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1536.7569908201
Atomization energy at 298.15 K (kcal/mol): -1544.8242465241
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1211705221
Atomization free energy at 298.15 K (kcal/mol): -1435.1331632881