Molecule SMILES: CC1OC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.63474, 1.38076, 1.29549
Dipole moment mu (Debye): 0.6357
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1033.3383
Zero-point vibrational energy (Hartree): 0.135176
Internal energy at 0 K (Hartree): -421.752969
Internal energy at 298.15 K (Hartree): -421.745531
Enthalpy at 298.15 K (Hartree): -421.744587
Free energy at 298.15 K (Hartree): -421.784704
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1690.6491805071
Atomization energy at 298.15 K (kcal/mol): -1701.091557776
Atomization enthalpy at 298.15 K (kcal/mol): -1710.574473784
Atomization free energy at 298.15 K (kcal/mol): -1574.423218545