Molecule SMILES: CC(CO)(CO)C=O
Rotational constants A, B, C (GHz): 2.91681, 1.54041, 1.30772
Dipole moment mu (Debye): 3.7279
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1003.438
Zero-point vibrational energy (Hartree): 0.150989
Internal energy at 0 K (Hartree): -422.077058
Internal energy at 298.15 K (Hartree): -422.067557
Enthalpy at 298.15 K (Hartree): -422.066613
Free energy at 298.15 K (Hartree): -422.110937
Heat capacity at 298.15 K (cal/mol K): 33.84
Atomization energy at 0 K (kcal/mol): -1660.8475230791
Atomization energy at 298.15 K (kcal/mol): -1670.882647007
Atomization enthalpy at 298.15 K (kcal/mol): -1680.959186529
Atomization free energy at 298.15 K (kcal/mol): -1541.467073374