Molecule SMILES: CC1C(O)C11OCC=C1
Rotational constants A, B, C (GHz): 2.85354, 1.29475, 1.25677
Dipole moment mu (Debye): 2.6334
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1122.826
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -423.008666
Internal energy at 298.15 K (Hartree): -422.999904
Enthalpy at 298.15 K (Hartree): -422.99896
Free energy at 298.15 K (Hartree): -423.042125
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1850.7587293661
Atomization energy at 298.15 K (kcal/mol): -1862.147390207
Atomization enthalpy at 298.15 K (kcal/mol): -1872.816298225
Atomization free energy at 298.15 K (kcal/mol): -1722.243631148