Molecule SMILES: C1COC2(C1)OCC=C2
Rotational constants A, B, C (GHz): 3.80796, 1.27188, 1.24534
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1096.9773
Zero-point vibrational energy (Hartree): 0.160829
Internal energy at 0 K (Hartree): -423.045762
Internal energy at 298.15 K (Hartree): -423.03809
Enthalpy at 298.15 K (Hartree): -423.037145
Free energy at 298.15 K (Hartree): -423.078619
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1874.0368032301
Atomization energy at 298.15 K (kcal/mol): -1886.109448881
Atomization enthalpy at 298.15 K (kcal/mol): -1896.77772939
Atomization free energy at 298.15 K (kcal/mol): -1745.1439445941