Molecule SMILES: O=C1CC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.8315, 1.71712, 1.53179
Dipole moment mu (Debye): 1.919
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 922.7139
Zero-point vibrational energy (Hartree): 0.13803
Internal energy at 0 K (Hartree): -421.855978
Internal energy at 298.15 K (Hartree): -421.849202
Enthalpy at 298.15 K (Hartree): -421.848258
Free energy at 298.15 K (Hartree): -421.887137
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1755.288255088
Atomization energy at 298.15 K (kcal/mol): -1766.146043315
Atomization enthalpy at 298.15 K (kcal/mol): -1775.628959323
Atomization free energy at 298.15 K (kcal/mol): -1638.700847942