Molecule SMILES: C1OC11C2CC1OCC2
Rotational constants A, B, C (GHz): 2.68129, 1.65974, 1.58754
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 962.7459
Zero-point vibrational energy (Hartree): 0.161329
Internal energy at 0 K (Hartree): -422.98619
Internal energy at 298.15 K (Hartree): -422.979025
Enthalpy at 298.15 K (Hartree): -422.978081
Free energy at 298.15 K (Hartree): -423.017435
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1836.6548370821
Atomization energy at 298.15 K (kcal/mol): -1849.0456297961
Atomization enthalpy at 298.15 K (kcal/mol): -1859.714537814
Atomization free energy at 298.15 K (kcal/mol): -1706.7504339381