Molecule SMILES: CC1OC2(CCO)CC12
Rotational constants A, B, C (GHz): 4.3611, 0.82666, 0.7746
Dipole moment mu (Debye): 1.0246
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1543.8338
Zero-point vibrational energy (Hartree): 0.180892
Internal energy at 0 K (Hartree): -424.185634
Internal energy at 298.15 K (Hartree): -424.176031
Enthalpy at 298.15 K (Hartree): -424.175087
Free energy at 298.15 K (Hartree): -424.220394
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1961.4651221641
Atomization energy at 298.15 K (kcal/mol): -1974.1031534241
Atomization enthalpy at 298.15 K (kcal/mol): -1985.958053452
Atomization free energy at 298.15 K (kcal/mol): -1820.395451383