Molecule SMILES: CC1C(O)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.48204, 1.43411, 1.08408
Dipole moment mu (Debye): 3.0857
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1142.7581
Zero-point vibrational energy (Hartree): 0.157993
Internal energy at 0 K (Hartree): -460.190078
Internal energy at 298.15 K (Hartree): -460.180921
Enthalpy at 298.15 K (Hartree): -460.179977
Free energy at 298.15 K (Hartree): -460.223643
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1827.9205393111
Atomization energy at 298.15 K (kcal/mol): -1839.0607065881
Atomization enthalpy at 298.15 K (kcal/mol): -1849.7296146061
Atomization free energy at 298.15 K (kcal/mol): -1699.215933375