Molecule SMILES: C1CC11C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.37821, 1.69711, 1.65442
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 887.8062
Zero-point vibrational energy (Hartree): 0.138133
Internal energy at 0 K (Hartree): -421.789712
Internal energy at 298.15 K (Hartree): -421.783453
Enthalpy at 298.15 K (Hartree): -421.782509
Free energy at 298.15 K (Hartree): -421.820143
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1713.7057436941
Atomization energy at 298.15 K (kcal/mol): -1724.8879540741
Atomization enthalpy at 298.15 K (kcal/mol): -1734.3708700821
Atomization free energy at 298.15 K (kcal/mol): -1596.661509996