Molecule SMILES: CC1(CCOCCO1)C
Rotational constants A, B, C (GHz): 2.41993, 1.47749, 1.21083
Dipole moment mu (Debye): 0.7141
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1164.8997
Zero-point vibrational energy (Hartree): 0.205737
Internal energy at 0 K (Hartree): -425.42758
Internal energy at 298.15 K (Hartree): -425.418336
Enthalpy at 298.15 K (Hartree): -425.417392
Free energy at 298.15 K (Hartree): -425.460682
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -2112.945794764
Atomization energy at 298.15 K (kcal/mol): -2127.5862072431
Atomization enthalpy at 298.15 K (kcal/mol): -2140.6270992811
Atomization free energy at 298.15 K (kcal/mol): -1957.4647522891