Molecule SMILES: O=C1CC2COC1OC2
Rotational constants A, B, C (GHz): 2.57122, 1.72563, 1.68376
Dipole moment mu (Debye): 3.9551
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 910.207
Zero-point vibrational energy (Hartree): 0.138387
Internal energy at 0 K (Hartree): -458.98626
Internal energy at 298.15 K (Hartree): -458.979263
Enthalpy at 298.15 K (Hartree): -458.978319
Free energy at 298.15 K (Hartree): -459.017845
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1700.3655298631
Atomization energy at 298.15 K (kcal/mol): -1711.0840110921
Atomization enthalpy at 298.15 K (kcal/mol): -1720.5669271001
Atomization free energy at 298.15 K (kcal/mol): -1583.789417879