Molecule SMILES: C1OC11C2C3COC1C23
Rotational constants A, B, C (GHz): 3.28624, 1.67094, 1.47409
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 925.764
Zero-point vibrational energy (Hartree): 0.137332
Internal energy at 0 K (Hartree): -421.765959
Internal energy at 298.15 K (Hartree): -421.759332
Enthalpy at 298.15 K (Hartree): -421.758388
Free energy at 298.15 K (Hartree): -421.796849
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1698.8005224171
Atomization energy at 298.15 K (kcal/mol): -1709.7518094851
Atomization enthalpy at 298.15 K (kcal/mol): -1719.234725493
Atomization free energy at 298.15 K (kcal/mol): -1582.04431535