Molecule SMILES: CCC1CC(CO)CO1
Rotational constants A, B, C (GHz): 3.86257, 0.82256, 0.77965
Dipole moment mu (Debye): 1.7156
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1585.1874
Zero-point vibrational energy (Hartree): 0.205979
Internal energy at 0 K (Hartree): -425.436299
Internal energy at 298.15 K (Hartree): -425.426366
Enthalpy at 298.15 K (Hartree): -425.425422
Free energy at 298.15 K (Hartree): -425.471818
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2118.4170457351
Atomization energy at 298.15 K (kcal/mol): -2132.6251045131
Atomization enthalpy at 298.15 K (kcal/mol): -2145.6659965511
Atomization free energy at 298.15 K (kcal/mol): -1964.4526925131