Molecule SMILES: CC1(O)C=CC2(O)CC12
Rotational constants A, B, C (GHz): 2.94951, 1.33933, 1.27519
Dipole moment mu (Debye): 2.4291
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1090.7699
Zero-point vibrational energy (Hartree): 0.157298
Internal energy at 0 K (Hartree): -423.014604
Internal energy at 298.15 K (Hartree): -423.005721
Enthalpy at 298.15 K (Hartree): -423.004777
Free energy at 298.15 K (Hartree): -423.047285
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1854.4848778081
Atomization energy at 298.15 K (kcal/mol): -1865.79761006
Atomization enthalpy at 298.15 K (kcal/mol): -1876.466518078
Atomization free energy at 298.15 K (kcal/mol): -1725.4815775881