Molecule SMILES: CC1OC2OC1C=C2C
Rotational constants A, B, C (GHz): 2.64246, 1.59273, 1.43488
Dipole moment mu (Debye): 1.7693
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1029.2393
Zero-point vibrational energy (Hartree): 0.159761
Internal energy at 0 K (Hartree): -423.028566
Internal energy at 298.15 K (Hartree): -423.020675
Enthalpy at 298.15 K (Hartree): -423.019731
Free energy at 298.15 K (Hartree): -423.060648
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1863.2461584661
Atomization energy at 298.15 K (kcal/mol): -1875.181379646
Atomization enthalpy at 298.15 K (kcal/mol): -1885.850287664
Atomization free energy at 298.15 K (kcal/mol): -1733.8669803551