Molecule SMILES: CC1=CCOCOC1
Rotational constants A, B, C (GHz): 3.39747, 1.82113, 1.2525
Dipole moment mu (Debye): 2.1846
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 980.3827
Zero-point vibrational energy (Hartree): 0.154488
Internal energy at 0 K (Hartree): -384.93553
Internal energy at 298.15 K (Hartree): -384.927771
Enthalpy at 298.15 K (Hartree): -384.926827
Free energy at 298.15 K (Hartree): -384.967876
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1708.7132820901
Atomization energy at 298.15 K (kcal/mol): -1719.8421542051
Atomization enthalpy at 298.15 K (kcal/mol): -1729.918693727
Atomization free energy at 298.15 K (kcal/mol): -1588.62688476