Molecule SMILES: C1OC11CCCOCC1
Rotational constants A, B, C (GHz): 2.87858, 1.3937, 1.09904
Dipole moment mu (Debye): 0.9277
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1160.1408
Zero-point vibrational energy (Hartree): 0.184246
Internal energy at 0 K (Hartree): -424.212077
Internal energy at 298.15 K (Hartree): -424.203885
Enthalpy at 298.15 K (Hartree): -424.202941
Free energy at 298.15 K (Hartree): -424.24472
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1978.0583426511
Atomization energy at 298.15 K (kcal/mol): -1991.5817891101
Atomization enthalpy at 298.15 K (kcal/mol): -2003.436689138
Atomization free energy at 298.15 K (kcal/mol): -1835.660235317