Molecule SMILES: CC1C(O)C2OC2C1O
Rotational constants A, B, C (GHz): 2.09538, 1.93647, 1.31862
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1022.9437
Zero-point vibrational energy (Hartree): 0.159491
Internal energy at 0 K (Hartree): -460.146642
Internal energy at 298.15 K (Hartree): -460.138187
Enthalpy at 298.15 K (Hartree): -460.137243
Free energy at 298.15 K (Hartree): -460.179662
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1800.6640583871
Atomization energy at 298.15 K (kcal/mol): -1812.2447369821
Atomization enthalpy at 298.15 K (kcal/mol): -1822.9136450001
Atomization free energy at 298.15 K (kcal/mol): -1671.6174600461