Molecule SMILES: CC1(CC2CCO2)CO1
Rotational constants A, B, C (GHz): 3.78378, 0.9356, 0.83828
Dipole moment mu (Debye): 2.454
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1432.4707
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -424.191053
Internal energy at 298.15 K (Hartree): -424.181706
Enthalpy at 298.15 K (Hartree): -424.180762
Free energy at 298.15 K (Hartree): -424.226256
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1964.8655934351
Atomization energy at 298.15 K (kcal/mol): -1977.6642669991
Atomization enthalpy at 298.15 K (kcal/mol): -1989.5191670271
Atomization free energy at 298.15 K (kcal/mol): -1824.0739091411