Molecule SMILES: CC(CCO)C1CCO1
Rotational constants A, B, C (GHz): 3.08302, 0.80807, 0.67843
Dipole moment mu (Debye): 2.6122
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1703.026
Zero-point vibrational energy (Hartree): 0.204478
Internal energy at 0 K (Hartree): -425.405122
Internal energy at 298.15 K (Hartree): -425.394595
Enthalpy at 298.15 K (Hartree): -425.393651
Free energy at 298.15 K (Hartree): -425.441622
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -2098.8531976421
Atomization energy at 298.15 K (kcal/mol): -2112.688516074
Atomization enthalpy at 298.15 K (kcal/mol): -2125.729408112
Atomization free energy at 298.15 K (kcal/mol): -1945.504430749