Molecule SMILES: C1COCCOCC1=O
Rotational constants A, B, C (GHz): 2.09878, 1.68888, 1.15417
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1104.043
Zero-point vibrational energy (Hartree): 0.159767
Internal energy at 0 K (Hartree): -460.153608
Internal energy at 298.15 K (Hartree): -460.145267
Enthalpy at 298.15 K (Hartree): -460.144323
Free energy at 298.15 K (Hartree): -460.18676
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1805.0352860811
Atomization energy at 298.15 K (kcal/mol): -1816.687500702
Atomization enthalpy at 298.15 K (kcal/mol): -1827.35640872
Atomization free energy at 298.15 K (kcal/mol): -1676.071518928