Molecule SMILES: C1OC2C=CCOC12
Rotational constants A, B, C (GHz): 3.8578, 2.20688, 1.57112
Dipole moment mu (Debye): 1.9862
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 806.812
Zero-point vibrational energy (Hartree): 0.132275
Internal energy at 0 K (Hartree): -383.715352
Internal energy at 298.15 K (Hartree): -383.708903
Enthalpy at 298.15 K (Hartree): -383.707959
Free energy at 298.15 K (Hartree): -383.746097
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1570.8922254021
Atomization energy at 298.15 K (kcal/mol): -1581.066028819
Atomization enthalpy at 298.15 K (kcal/mol): -1589.956576331
Atomization free energy at 298.15 K (kcal/mol): -1463.172147935