Molecule SMILES: OC1CC(OC=O)C1=O
Rotational constants A, B, C (GHz): 4.04056, 0.93791, 0.81885
Dipole moment mu (Debye): 3.8005
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1333.8626
Zero-point vibrational energy (Hartree): 0.109707
Internal energy at 0 K (Hartree): -494.909943
Internal energy at 298.15 K (Hartree): -494.900932
Enthalpy at 298.15 K (Hartree): -494.899988
Free energy at 298.15 K (Hartree): -494.944734
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1516.1426926611
Atomization energy at 298.15 K (kcal/mol): -1523.819637767
Atomization enthalpy at 298.15 K (kcal/mol): -1532.116561765
Atomization free energy at 298.15 K (kcal/mol): -1414.693312631