Molecule SMILES: COCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.92704, 1.59508, 1.17074
Dipole moment mu (Debye): 2.681
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1040.676
Zero-point vibrational energy (Hartree): 0.127175
Internal energy at 0 K (Hartree): -420.844043
Internal energy at 298.15 K (Hartree): -420.835345
Enthalpy at 298.15 K (Hartree): -420.8344
Free energy at 298.15 K (Hartree): -420.87797
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1514.9711333581
Atomization energy at 298.15 K (kcal/mol): -1523.733041525
Atomization enthalpy at 298.15 K (kcal/mol): -1532.622961528
Atomization free energy at 298.15 K (kcal/mol): -1408.9917658571