Molecule SMILES: C1CC11OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.4073, 1.66016, 1.5661
Dipole moment mu (Debye): 1.6407
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 911.8988
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -421.792981
Internal energy at 298.15 K (Hartree): -421.786384
Enthalpy at 298.15 K (Hartree): -421.78544
Free energy at 298.15 K (Hartree): -421.823684
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1715.7570706151
Atomization energy at 298.15 K (kcal/mol): -1726.727182953
Atomization enthalpy at 298.15 K (kcal/mol): -1736.210098961
Atomization free energy at 298.15 K (kcal/mol): -1598.883519365