Molecule SMILES: C(C1CCO1)C1CCO1
Rotational constants A, B, C (GHz): 4.91689, 0.78196, 0.775
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1568.8189
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -424.187278
Internal energy at 298.15 K (Hartree): -424.178307
Enthalpy at 298.15 K (Hartree): -424.177362
Free energy at 298.15 K (Hartree): -424.22263
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1962.4967469601
Atomization energy at 298.15 K (kcal/mol): -1975.5313639081
Atomization enthalpy at 298.15 K (kcal/mol): -1987.3856364271
Atomization free energy at 298.15 K (kcal/mol): -1821.798561507