Molecule SMILES: C1OC11C2CCCC1O2
Rotational constants A, B, C (GHz): 2.9406, 1.49267, 1.4697
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1003.7798
Zero-point vibrational energy (Hartree): 0.161001
Internal energy at 0 K (Hartree): -422.989218
Internal energy at 298.15 K (Hartree): -422.981932
Enthalpy at 298.15 K (Hartree): -422.980988
Free energy at 298.15 K (Hartree): -423.020743
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1838.5549343341
Atomization energy at 298.15 K (kcal/mol): -1850.869798459
Atomization enthalpy at 298.15 K (kcal/mol): -1861.538706477
Atomization free energy at 298.15 K (kcal/mol): -1708.82623371