Molecule SMILES: C1C2OCC11COCC21
Rotational constants A, B, C (GHz): 3.46295, 1.61682, 1.40782
Dipole moment mu (Debye): 0.2952
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 958.9017
Zero-point vibrational energy (Hartree): 0.162736
Internal energy at 0 K (Hartree): -422.989203
Internal energy at 298.15 K (Hartree): -422.98255
Enthalpy at 298.15 K (Hartree): -422.981605
Free energy at 298.15 K (Hartree): -423.020047
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1838.545521699
Atomization energy at 298.15 K (kcal/mol): -1851.2575990211
Atomization enthalpy at 298.15 K (kcal/mol): -1861.92587953
Atomization free energy at 298.15 K (kcal/mol): -1708.3894874461