Molecule SMILES: CC1(CC1(O)C=O)C=O
Rotational constants A, B, C (GHz): 2.12241, 1.55293, 1.07435
Dipole moment mu (Debye): 3.0565
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1134.9248
Zero-point vibrational energy (Hartree): 0.131519
Internal energy at 0 K (Hartree): -458.968123
Internal energy at 298.15 K (Hartree): -458.958431
Enthalpy at 298.15 K (Hartree): -458.957487
Free energy at 298.15 K (Hartree): -459.002594
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1688.9843991301
Atomization energy at 298.15 K (kcal/mol): -1698.011743604
Atomization enthalpy at 298.15 K (kcal/mol): -1707.4946596121
Atomization free energy at 298.15 K (kcal/mol): -1574.21927812