Molecule SMILES: C1C2C3C2C2OC3OC12
Rotational constants A, B, C (GHz): 2.89316, 2.38492, 2.01297
Dipole moment mu (Debye): 2.1908
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 772.8057
Zero-point vibrational energy (Hartree): 0.140981
Internal energy at 0 K (Hartree): -421.824341
Internal energy at 298.15 K (Hartree): -421.819091
Enthalpy at 298.15 K (Hartree): -421.818147
Free energy at 298.15 K (Hartree): -421.853639
Heat capacity at 298.15 K (cal/mol K): 23.732
Atomization energy at 0 K (kcal/mol): -1735.4357528551
Atomization energy at 298.15 K (kcal/mol): -1747.2511198161
Atomization enthalpy at 298.15 K (kcal/mol): -1756.7340358241
Atomization free energy at 298.15 K (kcal/mol): -1617.68055146