Molecule SMILES: O=C1CC2CCOC12
Rotational constants A, B, C (GHz): 3.57211, 2.06859, 1.63196
Dipole moment mu (Debye): 3.4637
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 812.3256
Zero-point vibrational energy (Hartree): 0.131703
Internal energy at 0 K (Hartree): -383.748414
Internal energy at 298.15 K (Hartree): -383.741782
Enthalpy at 298.15 K (Hartree): -383.740838
Free energy at 298.15 K (Hartree): -383.77958
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1591.6389279601
Atomization energy at 298.15 K (kcal/mol): -1601.6978972301
Atomization enthalpy at 298.15 K (kcal/mol): -1610.588444742
Atomization free energy at 298.15 K (kcal/mol): -1484.1830317821