Molecule SMILES: CC1(CCO)CC(O)C1
Rotational constants A, B, C (GHz): 2.89677, 0.85028, 0.75886
Dipole moment mu (Debye): 2.5636
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1585.6946
Zero-point vibrational energy (Hartree): 0.204009
Internal energy at 0 K (Hartree): -425.410114
Internal energy at 298.15 K (Hartree): -425.399725
Enthalpy at 298.15 K (Hartree): -425.398781
Free energy at 298.15 K (Hartree): -425.445456
Heat capacity at 298.15 K (cal/mol K): 39.062
Atomization energy at 0 K (kcal/mol): -2101.9857225701
Atomization energy at 298.15 K (kcal/mol): -2115.907637244
Atomization enthalpy at 298.15 K (kcal/mol): -2128.948529282
Atomization free energy at 298.15 K (kcal/mol): -1947.910300255