Molecule SMILES: CC1C(CO)C1(O)CO
Rotational constants A, B, C (GHz): 2.83347, 0.9753, 0.88755
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1404.6406
Zero-point vibrational energy (Hartree): 0.179896
Internal energy at 0 K (Hartree): -461.335058
Internal energy at 298.15 K (Hartree): -461.324261
Enthalpy at 298.15 K (Hartree): -461.323317
Free energy at 298.15 K (Hartree): -461.370897
Heat capacity at 298.15 K (cal/mol K): 39.098
Atomization energy at 0 K (kcal/mol): -1918.5541742171
Atomization energy at 298.15 K (kcal/mol): -1930.442332222
Atomization enthalpy at 298.15 K (kcal/mol): -1942.29723225
Atomization free energy at 298.15 K (kcal/mol): -1777.905561975