Molecule SMILES: C1C=CCOC12COC2
Rotational constants A, B, C (GHz): 3.31628, 1.36119, 1.21383
Dipole moment mu (Debye): 2.223
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1082.1105
Zero-point vibrational energy (Hartree): 0.160246
Internal energy at 0 K (Hartree): -423.006745
Internal energy at 298.15 K (Hartree): -422.998948
Enthalpy at 298.15 K (Hartree): -422.998003
Free energy at 298.15 K (Hartree): -423.039335
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1849.5532845771
Atomization energy at 298.15 K (kcal/mol): -1861.547491603
Atomization enthalpy at 298.15 K (kcal/mol): -1872.215772112
Atomization free energy at 298.15 K (kcal/mol): -1720.492881038