Molecule SMILES: CCOCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.71563, 0.88615, 0.76525
Dipole moment mu (Debye): 1.8731
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1634.207
Zero-point vibrational energy (Hartree): 0.202708
Internal energy at 0 K (Hartree): -425.392396
Internal energy at 298.15 K (Hartree): -425.381584
Enthalpy at 298.15 K (Hartree): -425.380639
Free energy at 298.15 K (Hartree): -425.429245
Heat capacity at 298.15 K (cal/mol K): 38.517
Atomization energy at 0 K (kcal/mol): -2090.8675181081
Atomization energy at 298.15 K (kcal/mol): -2104.523996475
Atomization enthalpy at 298.15 K (kcal/mol): -2117.564261004
Atomization free energy at 298.15 K (kcal/mol): -1937.737751856