Molecule SMILES: CC1(C=C(CO1)C=O)C
Rotational constants A, B, C (GHz): 3.69469, 0.98766, 0.94279
Dipole moment mu (Debye): 3.3249
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1324.8822
Zero-point vibrational energy (Hartree): 0.156879
Internal energy at 0 K (Hartree): -423.053904
Internal energy at 298.15 K (Hartree): -423.044564
Enthalpy at 298.15 K (Hartree): -423.04362
Free energy at 298.15 K (Hartree): -423.088319
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1879.1459815081
Atomization energy at 298.15 K (kcal/mol): -1890.171942147
Atomization enthalpy at 298.15 K (kcal/mol): -1900.840850165
Atomization free energy at 298.15 K (kcal/mol): -1751.230781894