Molecule SMILES: C1C=CC2OCCOC12
Rotational constants A, B, C (GHz): 3.25102, 1.5594, 1.11718
Dipole moment mu (Debye): 0.152
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1080.4386
Zero-point vibrational energy (Hartree): 0.162357
Internal energy at 0 K (Hartree): -423.022657
Internal energy at 298.15 K (Hartree): -423.015709
Enthalpy at 298.15 K (Hartree): -423.014765
Free energy at 298.15 K (Hartree): -423.053746
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1859.5382077851
Atomization energy at 298.15 K (kcal/mol): -1872.0651699521
Atomization enthalpy at 298.15 K (kcal/mol): -1882.7340779701
Atomization free energy at 298.15 K (kcal/mol): -1729.535913237