Molecule SMILES: COC(CCO)C=O
Rotational constants A, B, C (GHz): 2.64934, 1.19229, 0.87077
Dipole moment mu (Debye): 2.6399
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1301.0551
Zero-point vibrational energy (Hartree): 0.150228
Internal energy at 0 K (Hartree): -422.063946
Internal energy at 298.15 K (Hartree): -422.054055
Enthalpy at 298.15 K (Hartree): -422.05311
Free energy at 298.15 K (Hartree): -422.099662
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1652.6196250711
Atomization energy at 298.15 K (kcal/mol): -1662.410020489
Atomization enthalpy at 298.15 K (kcal/mol): -1672.485932502
Atomization free energy at 298.15 K (kcal/mol): -1534.391909399