Molecule SMILES: CCCOCC(=O)C=O
Rotational constants A, B, C (GHz): 4.73859, 0.58388, 0.52662
Dipole moment mu (Debye): 1.7513
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 2061.2918
Zero-point vibrational energy (Hartree): 0.154719
Internal energy at 0 K (Hartree): -460.169258
Internal energy at 298.15 K (Hartree): -460.158593
Enthalpy at 298.15 K (Hartree): -460.157648
Free energy at 298.15 K (Hartree): -460.206755
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -1814.8558019311
Atomization energy at 298.15 K (kcal/mol): -1825.0496856361
Atomization enthalpy at 298.15 K (kcal/mol): -1835.717966145
Atomization free energy at 298.15 K (kcal/mol): -1688.618561383