Molecule SMILES: CC1(O)COC(CO)C1
Rotational constants A, B, C (GHz): 3.51158, 0.9539, 0.92438
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1362.4872
Zero-point vibrational energy (Hartree): 0.181799
Internal energy at 0 K (Hartree): -461.365773
Internal energy at 298.15 K (Hartree): -461.356228
Enthalpy at 298.15 K (Hartree): -461.355284
Free energy at 298.15 K (Hartree): -461.400323
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -1937.8281131521
Atomization energy at 298.15 K (kcal/mol): -1950.501912425
Atomization enthalpy at 298.15 K (kcal/mol): -1962.356812453
Atomization free energy at 298.15 K (kcal/mol): -1796.370641809