Molecule SMILES: O=C1CC2OCOCC12
Rotational constants A, B, C (GHz): 2.75423, 1.63552, 1.26199
Dipole moment mu (Debye): 3.5035
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1007.5335
Zero-point vibrational energy (Hartree): 0.137042
Internal energy at 0 K (Hartree): -458.965587
Internal energy at 298.15 K (Hartree): -458.958307
Enthalpy at 298.15 K (Hartree): -458.957363
Free energy at 298.15 K (Hartree): -458.99756
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1687.3930363061
Atomization energy at 298.15 K (kcal/mol): -1697.933932488
Atomization enthalpy at 298.15 K (kcal/mol): -1707.416848496
Atomization free energy at 298.15 K (kcal/mol): -1571.0603978141