Molecule SMILES: C1OC2COCCC12
Rotational constants A, B, C (GHz): 3.51321, 2.11614, 1.56675
Dipole moment mu (Debye): 2.5453
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 846.5497
Zero-point vibrational energy (Hartree): 0.156644
Internal energy at 0 K (Hartree): -384.922137
Internal energy at 298.15 K (Hartree): -384.915489
Enthalpy at 298.15 K (Hartree): -384.914545
Free energy at 298.15 K (Hartree): -384.953021
Heat capacity at 298.15 K (cal/mol K): 25.912
Atomization energy at 0 K (kcal/mol): -1700.3090540531
Atomization energy at 298.15 K (kcal/mol): -1712.135088667
Atomization enthalpy at 298.15 K (kcal/mol): -1722.211628189
Atomization free energy at 298.15 K (kcal/mol): -1579.305238565