Molecule SMILES: CC1C2OC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.2247, 2.08761, 1.55915
Dipole moment mu (Debye): 4.2668
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 925.9724
Zero-point vibrational energy (Hartree): 0.137816
Internal energy at 0 K (Hartree): -421.865429
Internal energy at 298.15 K (Hartree): -421.858399
Enthalpy at 298.15 K (Hartree): -421.857455
Free energy at 298.15 K (Hartree): -421.896604
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1761.2188426471
Atomization energy at 298.15 K (kcal/mol): -1771.917243588
Atomization enthalpy at 298.15 K (kcal/mol): -1781.400159596
Atomization free energy at 298.15 K (kcal/mol): -1644.641475645