Molecule SMILES: CC1OC(C)C2OC12
Rotational constants A, B, C (GHz): 3.39271, 1.98199, 1.53811
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 891.1243
Zero-point vibrational energy (Hartree): 0.153359
Internal energy at 0 K (Hartree): -384.935279
Internal energy at 298.15 K (Hartree): -384.927652
Enthalpy at 298.15 K (Hartree): -384.926708
Free energy at 298.15 K (Hartree): -384.966955
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1708.555777331
Atomization energy at 298.15 K (kcal/mol): -1719.767480634
Atomization enthalpy at 298.15 K (kcal/mol): -1729.844020156
Atomization free energy at 298.15 K (kcal/mol): -1588.048948971