Molecule SMILES: COC1OCCC1(C)C
Rotational constants A, B, C (GHz): 2.23382, 1.48283, 1.16879
Dipole moment mu (Debye): 0.5131
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1209.4342
Zero-point vibrational energy (Hartree): 0.204756
Internal energy at 0 K (Hartree): -425.440707
Internal energy at 298.15 K (Hartree): -425.430637
Enthalpy at 298.15 K (Hartree): -425.429693
Free energy at 298.15 K (Hartree): -425.475324
Heat capacity at 298.15 K (cal/mol K): 37.369
Atomization energy at 0 K (kcal/mol): -2121.183105407
Atomization energy at 298.15 K (kcal/mol): -2135.305195452
Atomization enthalpy at 298.15 K (kcal/mol): -2148.34608749
Atomization free energy at 298.15 K (kcal/mol): -1966.652739067