Molecule SMILES: C1CC(C1)C(CO)CO
Rotational constants A, B, C (GHz): 2.11023, 1.1319, 0.78479
Dipole moment mu (Debye): 1.9922
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1498.4208
Zero-point vibrational energy (Hartree): 0.204897
Internal energy at 0 K (Hartree): -425.40352
Internal energy at 298.15 K (Hartree): -425.39311
Enthalpy at 298.15 K (Hartree): -425.392166
Free energy at 298.15 K (Hartree): -425.439414
Heat capacity at 298.15 K (cal/mol K): 37.978
Atomization energy at 0 K (kcal/mol): -2097.8479282241
Atomization energy at 298.15 K (kcal/mol): -2111.756665209
Atomization enthalpy at 298.15 K (kcal/mol): -2124.797557247
Atomization free energy at 298.15 K (kcal/mol): -1944.118890877