Molecule SMILES: CC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.45861, 1.34604, 1.19533
Dipole moment mu (Debye): 2.9712
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1031.902
Zero-point vibrational energy (Hartree): 0.126516
Internal energy at 0 K (Hartree): -420.893603
Internal energy at 298.15 K (Hartree): -420.884568
Enthalpy at 298.15 K (Hartree): -420.883624
Free energy at 298.15 K (Hartree): -420.927882
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1546.070479398
Atomization energy at 298.15 K (kcal/mol): -1554.620917032
Atomization enthalpy at 298.15 K (kcal/mol): -1563.511464544
Atomization free energy at 298.15 K (kcal/mol): -1440.311995065