Molecule SMILES: OCC1OCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.94527, 1.2553, 0.96476
Dipole moment mu (Debye): 2.5589
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.135
Electronic spatial extent r2 (Bohr^2): 1166.1638
Zero-point vibrational energy (Hartree): 0.110804
Internal energy at 0 K (Hartree): -494.907311
Internal energy at 298.15 K (Hartree): -494.898797
Enthalpy at 298.15 K (Hartree): -494.897853
Free energy at 298.15 K (Hartree): -494.941513
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1514.4910889731
Atomization energy at 298.15 K (kcal/mol): -1522.479906052
Atomization enthalpy at 298.15 K (kcal/mol): -1530.77683005
Atomization free energy at 298.15 K (kcal/mol): -1412.6721061421