Molecule SMILES: OC12COC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.34269, 1.88928, 1.70104
Dipole moment mu (Debye): 0.9699
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 873.5215
Zero-point vibrational energy (Hartree): 0.113222
Internal energy at 0 K (Hartree): -494.896439
Internal energy at 298.15 K (Hartree): -494.889212
Enthalpy at 298.15 K (Hartree): -494.888267
Free energy at 298.15 K (Hartree): -494.927921
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1507.6688111251
Atomization energy at 298.15 K (kcal/mol): -1516.465232287
Atomization enthalpy at 298.15 K (kcal/mol): -1524.761528776
Atomization free energy at 298.15 K (kcal/mol): -1404.1430038141