Molecule SMILES: CC1(CC1(O)CO)C=O
Rotational constants A, B, C (GHz): 2.0324, 1.47769, 1.02844
Dipole moment mu (Debye): 3.3472
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1204.3798
Zero-point vibrational energy (Hartree): 0.155851
Internal energy at 0 K (Hartree): -460.151762
Internal energy at 298.15 K (Hartree): -460.141645
Enthalpy at 298.15 K (Hartree): -460.140701
Free energy at 298.15 K (Hartree): -460.186519
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -1803.8769044671
Atomization energy at 298.15 K (kcal/mol): -1814.414663104
Atomization enthalpy at 298.15 K (kcal/mol): -1825.083571122
Atomization free energy at 298.15 K (kcal/mol): -1675.920289259