Molecule SMILES: CC1C2OC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.16276, 1.9941, 1.22802
Dipole moment mu (Debye): 2.941
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1014.8625
Zero-point vibrational energy (Hartree): 0.135257
Internal energy at 0 K (Hartree): -458.962078
Internal energy at 298.15 K (Hartree): -458.953907
Enthalpy at 298.15 K (Hartree): -458.952963
Free energy at 298.15 K (Hartree): -458.994886
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1685.1911072251
Atomization energy at 298.15 K (kcal/mol): -1695.172892888
Atomization enthalpy at 298.15 K (kcal/mol): -1704.655808896
Atomization free energy at 298.15 K (kcal/mol): -1569.382438748