Molecule SMILES: C1CC2OCOC1C=C2
Rotational constants A, B, C (GHz): 2.1932, 2.11004, 1.82376
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 900.0914
Zero-point vibrational energy (Hartree): 0.163242
Internal energy at 0 K (Hartree): -423.028834
Internal energy at 298.15 K (Hartree): -423.021929
Enthalpy at 298.15 K (Hartree): -423.020985
Free energy at 298.15 K (Hartree): -423.059978
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1863.4143308781
Atomization energy at 298.15 K (kcal/mol): -1875.968275932
Atomization enthalpy at 298.15 K (kcal/mol): -1886.63718395
Atomization free energy at 298.15 K (kcal/mol): -1733.446549325