Molecule SMILES: OC1CC(O)C11COC1
Rotational constants A, B, C (GHz): 2.49813, 1.39204, 1.30028
Dipole moment mu (Debye): 3.5522
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1081.3962
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -460.114777
Internal energy at 298.15 K (Hartree): -460.106179
Enthalpy at 298.15 K (Hartree): -460.105234
Free energy at 298.15 K (Hartree): -460.148164
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1780.6684841021
Atomization energy at 298.15 K (kcal/mol): -1792.15942891
Atomization enthalpy at 298.15 K (kcal/mol): -1802.827709419
Atomization free energy at 298.15 K (kcal/mol): -1651.852181564