Molecule SMILES: C1COC2(COC2)C=C1
Rotational constants A, B, C (GHz): 3.63437, 1.27325, 1.12498
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1131.5915
Zero-point vibrational energy (Hartree): 0.160534
Internal energy at 0 K (Hartree): -423.007878
Internal energy at 298.15 K (Hartree): -423.000077
Enthalpy at 298.15 K (Hartree): -422.999133
Free energy at 298.15 K (Hartree): -423.040674
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1850.2642522741
Atomization energy at 298.15 K (kcal/mol): -1862.255949264
Atomization enthalpy at 298.15 K (kcal/mol): -1872.924857282
Atomization free energy at 298.15 K (kcal/mol): -1721.333115589