Molecule SMILES: COCC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.02782, 1.03911, 0.94407
Dipole moment mu (Debye): 3.2161
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1271.9365
Zero-point vibrational energy (Hartree): 0.133046
Internal energy at 0 K (Hartree): -458.844213
Internal energy at 298.15 K (Hartree): -458.835874
Enthalpy at 298.15 K (Hartree): -458.83493
Free energy at 298.15 K (Hartree): -458.877942
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1611.2297589401
Atomization energy at 298.15 K (kcal/mol): -1621.106123091
Atomization enthalpy at 298.15 K (kcal/mol): -1630.589039099
Atomization free energy at 298.15 K (kcal/mol): -1495.999026252