Molecule SMILES: OC12CCC1C1OC21
Rotational constants A, B, C (GHz): 3.10015, 2.49737, 1.91651
Dipole moment mu (Debye): 1.0081
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 749.7011
Zero-point vibrational energy (Hartree): 0.130082
Internal energy at 0 K (Hartree): -383.67095
Internal energy at 298.15 K (Hartree): -383.664261
Enthalpy at 298.15 K (Hartree): -383.663317
Free energy at 298.15 K (Hartree): -383.70134
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1543.0295707841
Atomization energy at 298.15 K (kcal/mol): -1553.052772041
Atomization enthalpy at 298.15 K (kcal/mol): -1561.943319553
Atomization free energy at 298.15 K (kcal/mol): -1435.086727622