Molecule SMILES: CC(O)(CCO)C=O
Rotational constants A, B, C (GHz): 3.40131, 1.35059, 1.24488
Dipole moment mu (Debye): 4.0316
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1041.8757
Zero-point vibrational energy (Hartree): 0.150399
Internal energy at 0 K (Hartree): -422.083417
Internal energy at 298.15 K (Hartree): -422.073925
Enthalpy at 298.15 K (Hartree): -422.07298
Free energy at 298.15 K (Hartree): -422.117709
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1664.8378528101
Atomization energy at 298.15 K (kcal/mol): -1674.878624319
Atomization enthalpy at 298.15 K (kcal/mol): -1684.954536332
Atomization free energy at 298.15 K (kcal/mol): -1545.7165643221