Molecule SMILES: CC1=C(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 2.14821, 1.37622, 0.94122
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1271.0754
Zero-point vibrational energy (Hartree): 0.157991
Internal energy at 0 K (Hartree): -423.061142
Internal energy at 298.15 K (Hartree): -423.051935
Enthalpy at 298.15 K (Hartree): -423.050991
Free energy at 298.15 K (Hartree): -423.09519
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1883.6878916501
Atomization energy at 298.15 K (kcal/mol): -1894.7973109861
Atomization enthalpy at 298.15 K (kcal/mol): -1905.4662190041
Atomization free energy at 298.15 K (kcal/mol): -1755.5423962331