Molecule SMILES: CC1C(O)C2COC1O2
Rotational constants A, B, C (GHz): 2.35674, 1.86589, 1.54118
Dipole moment mu (Debye): 2.406
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 957.619
Zero-point vibrational energy (Hartree): 0.160928
Internal energy at 0 K (Hartree): -460.165978
Internal energy at 298.15 K (Hartree): -460.158124
Enthalpy at 298.15 K (Hartree): -460.157179
Free energy at 298.15 K (Hartree): -460.198081
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1812.7975724111
Atomization energy at 298.15 K (kcal/mol): -1824.755383915
Atomization enthalpy at 298.15 K (kcal/mol): -1835.423664424
Atomization free energy at 298.15 K (kcal/mol): -1683.1755483171