Molecule SMILES: C1OCC2COCCC12
Rotational constants A, B, C (GHz): 3.21588, 1.35671, 1.0193
Dipole moment mu (Debye): 1.1028
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1178.3665
Zero-point vibrational energy (Hartree): 0.186425
Internal energy at 0 K (Hartree): -424.234057
Internal energy at 298.15 K (Hartree): -424.226487
Enthalpy at 298.15 K (Hartree): -424.225543
Free energy at 298.15 K (Hartree): -424.266067
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1991.8509904711
Atomization energy at 298.15 K (kcal/mol): -2005.7647475281
Atomization enthalpy at 298.15 K (kcal/mol): -2017.619647556
Atomization free energy at 298.15 K (kcal/mol): -1849.0556699401