Molecule SMILES: C1CC1C12OC3C1OC23
Rotational constants A, B, C (GHz): 3.8936, 1.32651, 1.21747
Dipole moment mu (Debye): 0.6053
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1054.1871
Zero-point vibrational energy (Hartree): 0.134874
Internal energy at 0 K (Hartree): -421.692467
Internal energy at 298.15 K (Hartree): -421.685299
Enthalpy at 298.15 K (Hartree): -421.684355
Free energy at 298.15 K (Hartree): -421.724416
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1652.6836309891
Atomization energy at 298.15 K (kcal/mol): -1663.295435688
Atomization enthalpy at 298.15 K (kcal/mol): -1672.778351696
Atomization free energy at 298.15 K (kcal/mol): -1536.591955953