Molecule SMILES: C1CC(=C(C1)C=O)CO
Rotational constants A, B, C (GHz): 2.09717, 1.31884, 0.85639
Dipole moment mu (Debye): 2.1891
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1338.9824
Zero-point vibrational energy (Hartree): 0.159114
Internal energy at 0 K (Hartree): -423.052463
Internal energy at 298.15 K (Hartree): -423.043308
Enthalpy at 298.15 K (Hartree): -423.042363
Free energy at 298.15 K (Hartree): -423.087072
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1878.2417410391
Atomization energy at 298.15 K (kcal/mol): -1889.3837908431
Atomization enthalpy at 298.15 K (kcal/mol): -1900.052071352
Atomization free energy at 298.15 K (kcal/mol): -1750.448278171