Molecule SMILES: CC1OCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.27628, 1.37318, 1.07833
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1138.5765
Zero-point vibrational energy (Hartree): 0.15982
Internal energy at 0 K (Hartree): -422.998788
Internal energy at 298.15 K (Hartree): -422.990813
Enthalpy at 298.15 K (Hartree): -422.989869
Free energy at 298.15 K (Hartree): -423.031002
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1844.560195464
Atomization energy at 298.15 K (kcal/mol): -1856.442705888
Atomization enthalpy at 298.15 K (kcal/mol): -1867.111613906
Atomization free energy at 298.15 K (kcal/mol): -1715.263848541