Molecule SMILES: CC1(CC(O)C=C1)C=O
Rotational constants A, B, C (GHz): 3.31572, 1.03768, 1.02431
Dipole moment mu (Debye): 2.0043
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1251.8496
Zero-point vibrational energy (Hartree): 0.157679
Internal energy at 0 K (Hartree): -423.046585
Internal energy at 298.15 K (Hartree): -423.037399
Enthalpy at 298.15 K (Hartree): -423.036455
Free energy at 298.15 K (Hartree): -423.080961
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1874.5532431371
Atomization energy at 298.15 K (kcal/mol): -1885.675840162
Atomization enthalpy at 298.15 K (kcal/mol): -1896.34474818
Atomization free energy at 298.15 K (kcal/mol): -1746.613570672