Molecule SMILES: COC(CO)COC=O
Rotational constants A, B, C (GHz): 2.17102, 1.1452, 1.07332
Dipole moment mu (Debye): 4.5875
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1266.996
Zero-point vibrational energy (Hartree): 0.156882
Internal energy at 0 K (Hartree): -497.299759
Internal energy at 298.15 K (Hartree): -497.289674
Enthalpy at 298.15 K (Hartree): -497.28873
Free energy at 298.15 K (Hartree): -497.335568
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1760.0705011771
Atomization energy at 298.15 K (kcal/mol): -1770.627712593
Atomization enthalpy at 298.15 K (kcal/mol): -1781.296620611
Atomization free energy at 298.15 K (kcal/mol): -1632.518001765