Molecule SMILES: CC1=CCOCC1CO
Rotational constants A, B, C (GHz): 2.19053, 1.41205, 0.90755
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1306.9379
Zero-point vibrational energy (Hartree): 0.182742
Internal energy at 0 K (Hartree): -424.227744
Internal energy at 298.15 K (Hartree): -424.218488
Enthalpy at 298.15 K (Hartree): -424.217544
Free energy at 298.15 K (Hartree): -424.261665
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -1987.889526154
Atomization energy at 298.15 K (kcal/mol): -2000.745303037
Atomization enthalpy at 298.15 K (kcal/mol): -2012.600203065
Atomization free energy at 298.15 K (kcal/mol): -1846.293375322