Molecule SMILES: CC(O)C(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.67746, 1.05351, 0.82537
Dipole moment mu (Debye): 3.0689
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1423.4766
Zero-point vibrational energy (Hartree): 0.179635
Internal energy at 0 K (Hartree): -461.374413
Internal energy at 298.15 K (Hartree): -461.364136
Enthalpy at 298.15 K (Hartree): -461.363192
Free energy at 298.15 K (Hartree): -461.409748
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -1943.2497909121
Atomization energy at 298.15 K (kcal/mol): -1955.4642535971
Atomization enthalpy at 298.15 K (kcal/mol): -1967.319153625
Atomization free energy at 298.15 K (kcal/mol): -1802.284914134