Molecule SMILES: CC(CO)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.37769, 0.75183, 0.67888
Dipole moment mu (Debye): 1.9906
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1651.9683
Zero-point vibrational energy (Hartree): 0.155026
Internal energy at 0 K (Hartree): -460.178876
Internal energy at 298.15 K (Hartree): -460.168254
Enthalpy at 298.15 K (Hartree): -460.16731
Free energy at 298.15 K (Hartree): -460.215738
Heat capacity at 298.15 K (cal/mol K): 36.535
Atomization energy at 0 K (kcal/mol): -1820.8911834931
Atomization energy at 298.15 K (kcal/mol): -1831.112050085
Atomization enthalpy at 298.15 K (kcal/mol): -1841.780958103
Atomization free energy at 298.15 K (kcal/mol): -1694.2554747301