Molecule SMILES: CC1COCC1CCO
Rotational constants A, B, C (GHz): 3.1404, 0.87274, 0.75555
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1568.9459
Zero-point vibrational energy (Hartree): 0.205994
Internal energy at 0 K (Hartree): -425.426459
Internal energy at 298.15 K (Hartree): -425.416413
Enthalpy at 298.15 K (Hartree): -425.415469
Free energy at 298.15 K (Hartree): -425.461958
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -2112.2423571751
Atomization energy at 298.15 K (kcal/mol): -2126.379507436
Atomization enthalpy at 298.15 K (kcal/mol): -2139.420399474
Atomization free energy at 298.15 K (kcal/mol): -1958.265453773