Molecule SMILES: CC1C(O)C(C=O)C1O
Rotational constants A, B, C (GHz): 1.97716, 1.69315, 1.31894
Dipole moment mu (Debye): 4.1061
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1066.591
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -460.155027
Internal energy at 298.15 K (Hartree): -460.14563
Enthalpy at 298.15 K (Hartree): -460.144685
Free energy at 298.15 K (Hartree): -460.18901
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1805.9257213521
Atomization energy at 298.15 K (kcal/mol): -1816.9152864691
Atomization enthalpy at 298.15 K (kcal/mol): -1827.583566978
Atomization free energy at 298.15 K (kcal/mol): -1677.483414178