Molecule SMILES: OCCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.12184, 0.66486, 0.64447
Dipole moment mu (Debye): 2.5327
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1775.6701
Zero-point vibrational energy (Hartree): 0.181683
Internal energy at 0 K (Hartree): -424.174718
Internal energy at 298.15 K (Hartree): -424.165375
Enthalpy at 298.15 K (Hartree): -424.164431
Free energy at 298.15 K (Hartree): -424.209781
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1954.61523392
Atomization energy at 298.15 K (kcal/mol): -1967.4164175201
Atomization enthalpy at 298.15 K (kcal/mol): -1979.271317548
Atomization free energy at 298.15 K (kcal/mol): -1813.7356983661