Molecule SMILES: ON=C1CC2C(O)C12
Rotational constants A, B, C (GHz): 4.31492, 1.44454, 1.38027
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 927.0499
Zero-point vibrational energy (Hartree): 0.118048
Internal energy at 0 K (Hartree): -399.717353
Internal energy at 298.15 K (Hartree): -399.709901
Enthalpy at 298.15 K (Hartree): -399.708957
Free energy at 298.15 K (Hartree): -399.748974
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1423.543699567
Atomization energy at 298.15 K (kcal/mol): -1432.1989312041
Atomization enthalpy at 298.15 K (kcal/mol): -1440.496482711
Atomization free energy at 298.15 K (kcal/mol): -1322.750693951