Molecule SMILES: OCC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.59701, 1.68451, 1.38362
Dipole moment mu (Debye): 3.4473
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1001.1979
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -422.990415
Internal energy at 298.15 K (Hartree): -422.982924
Enthalpy at 298.15 K (Hartree): -422.98198
Free energy at 298.15 K (Hartree): -423.022187
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1839.3060626071
Atomization energy at 298.15 K (kcal/mol): -1851.4922873871
Atomization enthalpy at 298.15 K (kcal/mol): -1862.161195405
Atomization free energy at 298.15 K (kcal/mol): -1709.732356706