Molecule SMILES: CC1(CO1)C(O)CO
Rotational constants A, B, C (GHz): 3.54959, 1.47881, 1.18551
Dipole moment mu (Debye): 2.5247
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1033.2695
Zero-point vibrational energy (Hartree): 0.152347
Internal energy at 0 K (Hartree): -422.052521
Internal energy at 298.15 K (Hartree): -422.043942
Enthalpy at 298.15 K (Hartree): -422.042998
Free energy at 298.15 K (Hartree): -422.085372
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1645.4503347461
Atomization energy at 298.15 K (kcal/mol): -1656.064021972
Atomization enthalpy at 298.15 K (kcal/mol): -1666.140561494
Atomization free energy at 298.15 K (kcal/mol): -1525.424805789