Molecule SMILES: OCCC1COC11CC1
Rotational constants A, B, C (GHz): 3.25251, 0.87954, 0.76201
Dipole moment mu (Debye): 2.2742
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1534.8342
Zero-point vibrational energy (Hartree): 0.18116
Internal energy at 0 K (Hartree): -424.182556
Internal energy at 298.15 K (Hartree): -424.17298
Enthalpy at 298.15 K (Hartree): -424.172036
Free energy at 298.15 K (Hartree): -424.217849
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1959.533649462
Atomization energy at 298.15 K (kcal/mol): -1972.1886234651
Atomization enthalpy at 298.15 K (kcal/mol): -1984.043523493
Atomization free energy at 298.15 K (kcal/mol): -1818.7984409781