Molecule SMILES: CCC(CO)C(=O)OC
Rotational constants A, B, C (GHz): 2.17798, 1.07006, 0.83919
Dipole moment mu (Debye): 0.7377
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1470.4773
Zero-point vibrational energy (Hartree): 0.179762
Internal energy at 0 K (Hartree): -461.395764
Internal energy at 298.15 K (Hartree): -461.384514
Enthalpy at 298.15 K (Hartree): -461.383569
Free energy at 298.15 K (Hartree): -461.433579
Heat capacity at 298.15 K (cal/mol K): 38.284
Atomization energy at 0 K (kcal/mol): -1956.6477355711
Atomization energy at 298.15 K (kcal/mol): -1968.2516319991
Atomization enthalpy at 298.15 K (kcal/mol): -1980.1059045181
Atomization free energy at 298.15 K (kcal/mol): -1817.239081113